4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid

C25H22N2O3 — CID 139468089

IUPAC4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccccc2)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3/c28-24(27-21-12-10-18(11-13-21)25(29)30)19(14-17-6-2-1-3-7-17)15-20-16-26-23-9-5-4-8-22(20)23/h1-13,16,19,26H,14-15H2,(H,27,28)(H,29,30)
InChIKeyMQIJJUJGWKSHLX-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.91
Rot. Bonds7

About 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid

4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid (PubChem CID 139468089) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid
PubChem CID139468089
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccccc2)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H22N2O3/c28-24(27-21-12-10-18(11-13-21)25(29)30)19(14-17-6-2-1-3-7-17)15-20-16-26-23-9-5-4-8-22(20)23/h1-13,16,19,26H,14-15H2,(H,27,28)(H,29,30)
InChIKeyMQIJJUJGWKSHLX-UHFFFAOYSA-N
XLogP4.91
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 10716621
4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
CID 22691575
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
CID 58170676
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylanilino)-1-oxopropan-2-yl]carbamate
CID 2213502
benzyl N-[(2R)-1-(4-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 2213469
3-[[(2S)-1-(4-hydroxyanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropanoic acid
CID 177375477
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
CID 11050424
3-[[4-[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]phenyl]benzoyl]amino]propanoic acid
CID 70228948
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]carbamate
CID 5172770

Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid (CID 139468089) is 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(Cc2ccccc2)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is MQIJJUJGWKSHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-24(27-21-12-10-18(11-13-21)25(29)30)19(14-17-6-2-1-3-7-17)15-20-16-26-23-9-5-4-8-22(20)23/h1-13,16,19,26H,14-15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid?
4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-benzyl-3-(1H-indol-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 139468089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).