3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid

C19H18N2O4 — CID 6611948

IUPAC3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H18N2O4/c1-25-17-9-5-3-7-14(17)18(22)21-16(19(23)24)10-12-11-20-15-8-4-2-6-13(12)15/h2-9,11,16,20H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyBBBGEPVQUZFQCR-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.60
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid

3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid (PubChem CID 6611948) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
PubChem CID6611948
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
SMILESCOc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C19H18N2O4/c1-25-17-9-5-3-7-14(17)18(22)21-16(19(23)24)10-12-11-20-15-8-4-2-6-13(12)15/h2-9,11,16,20H,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyBBBGEPVQUZFQCR-UHFFFAOYSA-N
XLogP2.60
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-ethoxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 95066275
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-methoxybenzamide
CID 110286402
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
CID 88873741
CID 88873741
(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid
CID 69110704
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-3-(1H-indol-3-yl)-2-[[2-[[2-[[2-(1H-indol-3-yl)acetyl]amino]benzoyl]amino]benzoyl]amino]propanoic acid
CID 101045775
2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
2-[[2-[[2-[(2-carboxyacetyl)amino]benzoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10815993
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid (CID 6611948) is 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid is COc1ccccc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid?
The InChIKey is BBBGEPVQUZFQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-17-9-5-3-7-14(17)18(22)21-16(19(23)24)10-12-11-20-15-8-4-2-6-13(12)15/h2-9,11,16,20H,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid?
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 6611948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).