1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid

C17H15NO3 — CID 151920961

IUPAC1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
SMILESCC1C(=O)N(Cc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15NO3/c1-11-14-8-7-13(17(20)21)9-15(14)18(16(11)19)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeySWTHJQOQPGTBCH-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.04
Rot. Bonds3

About 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid

1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid (PubChem CID 151920961) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
PubChem CID151920961
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid
SMILESCC1C(=O)N(Cc2ccccc2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15NO3/c1-11-14-8-7-13(17(20)21)9-15(14)18(16(11)19)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeySWTHJQOQPGTBCH-UHFFFAOYSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
6-amino-1-benzyl-5-bromo-3-methyl-3H-indol-2-one
CID 84609112
(3R)-1-benzyl-5-methyl-3-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepine-8-carboxylic acid
CID 122194356
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
(6aR)-5-benzyl-6-oxo-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylic acid
CID 97033025
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
(3S)-1,3-dimethyl-2-oxo-3H-indole-5-carboxylic acid
CID 98586131
2-benzyl-4-methyl-7-[(E)-3-phenylprop-2-enoyl]-4H-1,2-benzoxazin-3-one
CID 19801726
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
7-amino-1-benzyl-3-methylquinoline-2,4-dione
CID 83516927

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid (CID 151920961) is 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid is CC1C(=O)N(Cc2ccccc2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid?
The InChIKey is SWTHJQOQPGTBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-14-8-7-13(17(20)21)9-15(14)18(16(11)19)10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid?
1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-oxo-3H-indole-6-carboxylic acid is sourced from PubChem (CID 151920961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).