2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid

C19H16ClNO3 — CID 22627306

IUPAC2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
SMILESCC(=O)c1c(C)c2ccc(C(=O)O)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C19H16ClNO3/c1-11-15-8-7-13(19(23)24)9-17(15)21(18(11)12(2)22)10-14-5-3-4-6-16(14)20/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyBMRDDMZITPLGDW-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.55
Rot. Bonds4

About 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid

2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid (PubChem CID 22627306) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
PubChem CID22627306
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
SMILESCC(=O)c1c(C)c2ccc(C(=O)O)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C19H16ClNO3/c1-11-15-8-7-13(19(23)24)9-17(15)21(18(11)12(2)22)10-14-5-3-4-6-16(14)20/h3-9H,10H2,1-2H3,(H,23,24)
InChIKeyBMRDDMZITPLGDW-UHFFFAOYSA-N
XLogP4.55
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
CID 150752665
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
1-[(2-chlorophenyl)methyl]-3-ethyl-2-propanoylindole-6-carboxamide
CID 10270421
3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062900
2-chloro-1-[(2-chlorophenyl)methyl]-3-ethylindole-6-carboxamide
CID 22627339
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
CID 67624107
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 18680874
1-[(2,4-dichlorophenyl)methyl]-2-methyl-4-oxoquinazoline-7-carboxylic acid
CID 22387822
1-[(2-chlorophenyl)methyl]-8-methyl-2-oxoquinoline-6-carboxylic acid
CID 82213063
5,7-dimethyl-1-[(2-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947547

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid?
The IUPAC name of 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid (CID 22627306) is 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid.
What is the SMILES notation for 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid?
The canonical SMILES for 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid is CC(=O)c1c(C)c2ccc(C(=O)O)cc2n1Cc1ccccc1Cl.
What is the InChIKey of 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid?
The InChIKey is BMRDDMZITPLGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-11-15-8-7-13(19(23)24)9-17(15)21(18(11)12(2)22)10-14-5-3-4-6-16(14)20/h3-9H,10H2,1-2H3,(H,23,24).
What are the key properties of 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid?
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid has a molecular weight of 341.79 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid is sourced from PubChem (CID 22627306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).