3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

C21H22N2O4 — CID 119218926

IUPAC3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)N1CCc2cc(C(=O)NC(c3ccccc3)C(C)C(=O)O)ccc21
InChIInChI=1S/C21H22N2O4/c1-13(21(26)27)19(15-6-4-3-5-7-15)22-20(25)17-8-9-18-16(12-17)10-11-23(18)14(2)24/h3-9,12-13,19H,10-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyWCOAEORQNWMORN-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.79
Rot. Bonds5

About 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119218926) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119218926
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)N1CCc2cc(C(=O)NC(c3ccccc3)C(C)C(=O)O)ccc21
InChIInChI=1S/C21H22N2O4/c1-13(21(26)27)19(15-6-4-3-5-7-15)22-20(25)17-8-9-18-16(12-17)10-11-23(18)14(2)24/h3-9,12-13,19H,10-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyWCOAEORQNWMORN-UHFFFAOYSA-N
XLogP2.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-N-[1-(3-bromophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 55577789
1-acetyl-N-(2-methyl-1-thiophen-2-ylpropyl)-2,3-dihydroindole-5-carboxamide
CID 51266884
1-acetyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 30886490
1-acetyl-N-[(2R)-1-(4-phenylphenyl)propan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 51959933
1-acetyl-N-[1-(3,4-difluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 24532068
1-acetyl-N-(1-amino-4-methylpentan-2-yl)-2,3-dihydroindole-5-carboxamide
CID 119260893
2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid
CID 119233763
3-[4-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541330
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42922160
1-acetyl-N-[1-(4-chlorophenyl)propyl]-2,3-dihydroindole-5-carboxamide
CID 55497593
3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 45342349
N-(1-acetyl-2,3-dihydroindol-5-yl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119690415

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (CID 119218926) is 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is CC(=O)N1CCc2cc(C(=O)NC(c3ccccc3)C(C)C(=O)O)ccc21.
What is the InChIKey of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is WCOAEORQNWMORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13(21(26)27)19(15-6-4-3-5-7-15)22-20(25)17-8-9-18-16(12-17)10-11-23(18)14(2)24/h3-9,12-13,19H,10-11H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?
3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).