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acetic acid;3-(2-aminoethyl)-1H-indol-5-ol;benzoic acid

PubChem CID
23619527
Structure
acetic acid;3-(2-aminoethyl)-1H-indol-5-ol;benzoic acid_small.png
Molecular Formula
Molecular Weight
358.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-12
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
acetic acid;3-(2-aminoethyl)-1H-indol-5-ol;benzoic acid.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;3-(2-aminoethyl)-1H-indol-5-ol;benzoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C10H12N2O.C7H6O2.C2H4O2/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;8-7(9)6-4-2-1-3-5-6;1-2(3)4/h1-2,5-6,12-13H,3-4,11H2;1-5H,(H,8,9);1H3,(H,3,4)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

PKJPRIYSMAWILU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)O.C1=CC=C(C=C1)C(=O)O.C1=CC2=C(C=C1O)C(=CN2)CCN
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C19H22N2O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
358.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
358.15287181 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
358.15287181 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
137Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
309
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
0
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

CONTENTS