2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid

C20H22N2O4 — CID 120701412

IUPAC2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCc1c(C(=O)NCC(C)(C(=O)O)c2ccccc2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H22N2O4/c1-12-16-14(9-6-10-15(16)23)22-17(12)18(24)21-11-20(2,19(25)26)13-7-4-3-5-8-13/h3-5,7-8,22H,6,9-11H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyCZNLHGMKUQGNLT-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.61
Rot. Bonds5

About 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid

2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 120701412) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID120701412
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCc1c(C(=O)NCC(C)(C(=O)O)c2ccccc2)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C20H22N2O4/c1-12-16-14(9-6-10-15(16)23)22-17(12)18(24)21-11-20(2,19(25)26)13-7-4-3-5-8-13/h3-5,7-8,22H,6,9-11H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyCZNLHGMKUQGNLT-UHFFFAOYSA-N
XLogP2.61
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid with MolForge

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Related Compounds

N-[3-(N-ethylanilino)propyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 37245091
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 32736105
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24539175
N-(benzhydrylideneamino)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 24574939
5-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119245911
N-[2-hydroxy-2-(6-oxo-1H-pyridin-2-yl)ethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 163317262
3-methyl-N-[2-(methylamino)propyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 120827064
N-(1-benzylpiperidin-4-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 37345240
methyl N-[4-[[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]methyl]phenyl]carbamate
CID 60517720
3-(2,3-dihydro-1H-indene-4-carbonylamino)-2-methyl-2-phenylpropanoic acid
CID 126778215
3-methyl-N-(6-methyl-2-pyridinyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 35505129
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 51275522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid (CID 120701412) is 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid is Cc1c(C(=O)NCC(C)(C(=O)O)c2ccccc2)[nH]c2c1C(=O)CCC2.
What is the InChIKey of 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is CZNLHGMKUQGNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-16-14(9-6-10-15(16)23)22-17(12)18(24)21-11-20(2,19(25)26)13-7-4-3-5-8-13/h3-5,7-8,22H,6,9-11H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid?
2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120701412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).