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(+/-)-7-((7-((2,3-Dihydro-6-hydroxy-3-(((methylsulfonyl)oxy)methyl)-1H-indol-1-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrole-3(2H)-carboxamide

PubChem CID
147474
Structure
(+/-)-7-((7-((2,3-Dihydro-6-hydroxy-3-(((methylsulfonyl)oxy)methyl)-1H-indol-1-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrole-3(2H)-carboxamide_small.png
(+/-)-7-((7-((2,3-Dihydro-6-hydroxy-3-(((methylsulfonyl)oxy)methyl)-1H-indol-1-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrole-3(2H)-carboxamide_3D_Structure.png
Molecular Formula
Synonyms
  • 119907-65-2
  • (+/-)-7-((7-((2,3-Dihydro-6-hydroxy-3-(((methylsulfonyl)oxy)methyl)-1H-indol-1-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrole-3(2H)-carboxamide
  • DTXSID80923142
  • Benzo(1,2-b:4,3-b')dipyrrole-3(2H)-carboxamide, 7-((7-((2,3-Dihydro-6-hydroxy-3-(((methylsulfonyl)oxy)methyl)-1H-indol-1-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1,6-dihydro-, (+-)-
  • 7-[7-(6-Hydroxy-3-{[(methanesulfonyl)oxy]methyl}-2,3-dihydro-1H-indole-1-carbonyl)-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboximidic acid
Molecular Weight
654.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(+/-)-7-((7-((2,3-Dihydro-6-hydroxy-3-(((methylsulfonyl)oxy)methyl)-1H-indol-1-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrole-3(2H)-carboxamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-[6-(6-carbamoyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-6-hydroxy-2,3-dihydroindol-3-yl]methyl methanesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C33H30N6O7S/c1-47(44,45)46-16-17-15-39(30-12-18(40)2-3-19(17)30)32(42)27-14-22-20-8-10-37(28(20)6-4-24(22)36-27)31(41)26-13-23-21-9-11-38(33(34)43)29(21)7-5-25(23)35-26/h2-7,12-14,17,35-36,40H,8-11,15-16H2,1H3,(H2,34,43)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

BMVOZFVJZKRCAE-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CS(=O)(=O)OCC1CN(C2=C1C=CC(=C2)O)C(=O)C3=CC4=C(N3)C=CC5=C4CCN5C(=O)C6=CC7=C(N6)C=CC8=C7CCN8C(=O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H30N6O7S
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

119907-65-2

2.3.2 Deprecated CAS

158320-86-6

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
654.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
654.18966849 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
654.18966849 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
191 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1380
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    Benzo(1,2-b:4,3-b')dipyrrole-3(2H)-carboxamide, 7-((7-((2,3-Dihydro-6-hydroxy-3-(((methylsulfonyl)oxy)methyl)-1H-indol-1-yl)carbonyl)-1,6-dihydrobenzo(1,2-b:4,3-b')dipyrrol-3(2H)-yl)carbonyl)-1,6-dihydro-, (+-)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0119907652
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    7-[7-(6-Hydroxy-3-{[(methanesulfonyl)oxy]methyl}-2,3-dihydro-1H-indole-1-carbonyl)-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboximidic acid
    https://comptox.epa.gov/dashboard/DTXSID80923142
  3. Wikidata
    7-[7-(6-Hydroxy-3-{[(methanesulfonyl)oxy]methyl}-2,3-dihydro-1H-indole-1-carbonyl)-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboximidic acid
    https://www.wikidata.org/wiki/Q82897080
  4. PubChem
CONTENTS