2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid

C18H15N3O4 — CID 17080252

IUPAC2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid
SMILESO=C(Cn1ccc2ccccc21)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H15N3O4/c22-16(11-21-10-9-12-5-1-4-8-15(12)21)19-20-17(23)13-6-2-3-7-14(13)18(24)25/h1-10H,11H2,(H,19,22)(H,20,23)(H,24,25)
InChIKeyGALCOSNUBIDWAA-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.80
Rot. Bonds4

About 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid

2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid (PubChem CID 17080252) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid
PubChem CID17080252
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid
SMILESO=C(Cn1ccc2ccccc21)NNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H15N3O4/c22-16(11-21-10-9-12-5-1-4-8-15(12)21)19-20-17(23)13-6-2-3-7-14(13)18(24)25/h1-10H,11H2,(H,19,22)(H,20,23)(H,24,25)
InChIKeyGALCOSNUBIDWAA-UHFFFAOYSA-N
XLogP1.80
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N'-(2-indol-1-ylacetyl)benzohydrazide
CID 17080340
N'-(2-indol-1-ylacetyl)-2-phenylacetohydrazide
CID 17080293
N'-acetyl-2-indol-1-ylacetohydrazide
CID 4587603
N'-(2-indol-1-ylacetyl)pyridine-4-carbohydrazide
CID 5116286
N'-(2-indol-1-ylacetyl)-2,2-diphenylacetohydrazide
CID 17080273
5-[(2-indol-1-ylacetyl)amino]-2,4-dimethylbenzoic acid
CID 138043722
2-fluoro-N-[[(2-indol-1-ylacetyl)amino]carbamothioyl]benzamide
CID 17080473
5-bromo-N'-(2-indol-1-ylacetyl)-2-methoxybenzohydrazide
CID 17094435
5-bromo-N'-(2-indol-1-ylacetyl)-2-propoxybenzohydrazide
CID 17080388
N-tert-butyl-2-indol-1-ylacetamide
CID 47348922
N-(benzenesulfonyl)-2-indol-1-ylacetamide
CID 87044187
N'-(2-indol-1-ylacetyl)-3-iodo-4-methoxybenzohydrazide
CID 17080278

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid (CID 17080252) is 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid is O=C(Cn1ccc2ccccc21)NNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid?
The InChIKey is GALCOSNUBIDWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-16(11-21-10-9-12-5-1-4-8-15(12)21)19-20-17(23)13-6-2-3-7-14(13)18(24)25/h1-10H,11H2,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid?
2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid has a molecular weight of 337.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-indol-1-ylacetyl)amino]carbamoyl]benzoic acid is sourced from PubChem (CID 17080252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).