3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

C21H22N2O5 — CID 45342349

IUPAC3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)CCN3C(C)=O)cc1
InChIInChI=1S/C21H22N2O5/c1-13(24)23-10-9-15-11-16(5-8-19(15)23)21(27)22-18(12-20(25)26)14-3-6-17(28-2)7-4-14/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyYYARFUCSCIIGCU-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.55
Rot. Bonds6

About 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid

3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 45342349) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID45342349
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)CCN3C(C)=O)cc1
InChIInChI=1S/C21H22N2O5/c1-13(24)23-10-9-15-11-16(5-8-19(15)23)21(27)22-18(12-20(25)26)14-3-6-17(28-2)7-4-14/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyYYARFUCSCIIGCU-UHFFFAOYSA-N
XLogP2.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[1-(4-chlorophenyl)propyl]-2,3-dihydroindole-5-carboxamide
CID 55497593
1-acetyl-N-(3,5-dimethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 51265763
N-[cyclopropyl-(4-methoxyphenyl)methyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55789611
1-acetyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 30886490
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoic acid
CID 3369154
1-acetyl-N-[1-(3,4-difluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 24532068
3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119218926
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
1-acetyl-N-ethoxy-2,3-dihydroindole-5-carboxamide
CID 43048030

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 45342349) is 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)CCN3C(C)=O)cc1.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is YYARFUCSCIIGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13(24)23-10-9-15-11-16(5-8-19(15)23)21(27)22-18(12-20(25)26)14-3-6-17(28-2)7-4-14/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 45342349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).