5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid

C18H17N3O3 — CID 174951191

IUPAC5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C18H17N3O3/c19-14(8-11-4-2-1-3-5-11)17(22)20-13-6-7-15-12(9-13)10-16(21-15)18(23)24/h1-7,9-10,14,21H,8,19H2,(H,20,22)(H,23,24)
InChIKeyKTWJWZJZIFOZEN-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.37
Rot. Bonds5

About 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid

5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid (PubChem CID 174951191) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid
PubChem CID174951191
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C18H17N3O3/c19-14(8-11-4-2-1-3-5-11)17(22)20-13-6-7-15-12(9-13)10-16(21-15)18(23)24/h1-7,9-10,14,21H,8,19H2,(H,20,22)(H,23,24)
InChIKeyKTWJWZJZIFOZEN-UHFFFAOYSA-N
XLogP2.37
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1H-indol-5-yl)-3-phenylpropanamide
CID 61250453
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395748
5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
5-[(2-amino-4-morpholin-4-yl-4-oxobutanoyl)amino]-1H-indole-2-carboxylic acid
CID 174952268
5-[[(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]-1H-indole-2-carboxylic acid
CID 175191538
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230
(2S)-2-amino-N-(4-bromo-3-methylphenyl)-3-phenylpropanamide
CID 22691303
2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 63334484
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid (CID 174951191) is 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid is NC(Cc1ccccc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid?
The InChIKey is KTWJWZJZIFOZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-14(8-11-4-2-1-3-5-11)17(22)20-13-6-7-15-12(9-13)10-16(21-15)18(23)24/h1-7,9-10,14,21H,8,19H2,(H,20,22)(H,23,24).
What are the key properties of 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid?
5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 174951191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).