3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid

C21H22N2O3 — CID 122146155

IUPAC3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1ccc2cc(C(=O)N(Cc3ccccc3)CC(C)C(=O)O)[nH]c2c1
InChIInChI=1S/C21H22N2O3/c1-14-8-9-17-11-19(22-18(17)10-14)20(24)23(12-15(2)21(25)26)13-16-6-4-3-5-7-16/h3-11,15,22H,12-13H2,1-2H3,(H,25,26)
InChIKeyGYRLLHOSXKYRIB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.84
Rot. Bonds6

About 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid

3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 122146155) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID122146155
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCc1ccc2cc(C(=O)N(Cc3ccccc3)CC(C)C(=O)O)[nH]c2c1
InChIInChI=1S/C21H22N2O3/c1-14-8-9-17-11-19(22-18(17)10-14)20(24)23(12-15(2)21(25)26)13-16-6-4-3-5-7-16/h3-11,15,22H,12-13H2,1-2H3,(H,25,26)
InChIKeyGYRLLHOSXKYRIB-UHFFFAOYSA-N
XLogP3.84
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
2-[methyl-(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 110835819
3-[furan-2-carbonyl-[(4-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 82324405
2-[ethyl-(6-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 119205851
6-methyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 166476038
3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208402
N-benzyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 113207051
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
N-ethyl-N-(2-methylpropyl)-1H-indole-2-carboxamide
CID 43421005
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-6-methyl-1H-indole-2-carboxamide
CID 134002686
N-[2-(diethylamino)-2-oxoethyl]-N,6-dimethyl-1H-indole-2-carboxamide
CID 39949319

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid (CID 122146155) is 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid is Cc1ccc2cc(C(=O)N(Cc3ccccc3)CC(C)C(=O)O)[nH]c2c1.
What is the InChIKey of 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is GYRLLHOSXKYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-8-9-17-11-19(22-18(17)10-14)20(24)23(12-15(2)21(25)26)13-16-6-4-3-5-7-16/h3-11,15,22H,12-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 350.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(6-methyl-1H-indole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 122146155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).