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

C19H20N2O4 — CID 119367299

IUPAC(2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1c(C(=O)N[C@H](Cc2ccccc2)C(=O)O)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C19H20N2O4/c1-11-16-13(8-5-9-15(16)22)20-17(11)18(23)21-14(19(24)25)10-12-6-3-2-4-7-12/h2-4,6-7,14,20H,5,8-10H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1
InChIKeyUGCBAFNDUJIFRK-CQSZACIVSA-N
MW340.38 g/mol
LogP2.27
Rot. Bonds5

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

(2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 119367299) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID119367299
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1c(C(=O)N[C@H](Cc2ccccc2)C(=O)O)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C19H20N2O4/c1-11-16-13(8-5-9-15(16)22)20-17(11)18(23)21-14(19(24)25)10-12-6-3-2-4-7-12/h2-4,6-7,14,20H,5,8-10H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1
InChIKeyUGCBAFNDUJIFRK-CQSZACIVSA-N
XLogP2.27
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1,2-diphenylethyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 32578013
3-methyl-4-oxo-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-1,5,6,7-tetrahydroindole-2-carboxamide
CID 55840479
methyl 3-(4-fluorophenyl)-3-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]propanoate
CID 55996604
N-[[3-(methoxymethyl)phenyl]methyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 47037011
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 47082963
3-methyl-4-oxo-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,5,6,7-tetrahydroindole-2-carboxamide
CID 47009313
3-methyl-4-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,5,6,7-tetrahydroindole-2-carboxamide
CID 55962252
3-phenyl-2-[[2-(1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carbonylamino)benzoyl]amino]propanoic acid
CID 11362067
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 51177758
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxamide
CID 55846959
(2-methoxyphenyl) 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 51175559

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid (CID 119367299) is (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid is Cc1c(C(=O)N[C@H](Cc2ccccc2)C(=O)O)[nH]c2c1C(=O)CCC2.
What is the InChIKey of (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is UGCBAFNDUJIFRK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-11-16-13(8-5-9-15(16)22)20-17(11)18(23)21-14(19(24)25)10-12-6-3-2-4-7-12/h2-4,6-7,14,20H,5,8-10H2,1H3,(H,21,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).