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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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).