3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

C27H32ClNO3 — CID 151255415

IUPAC3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)C(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12
InChIInChI=1S/C27H32ClNO3/c1-16(2)19-9-12-22-21(13-19)24(25(30)17(3)4)23(14-27(5,6)26(31)32)29(22)15-18-7-10-20(28)11-8-18/h7-13,16-17H,14-15H2,1-6H3,(H,31,32)
InChIKeyNTFLZCUBUFPARQ-UHFFFAOYSA-N
MW454.01 g/mol
LogP6.96
Rot. Bonds8

About 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 151255415) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID151255415
Molecular FormulaC27H32ClNO3
Molecular Weight454.01 g/mol
Exact Mass453.21
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)C(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12
InChIInChI=1S/C27H32ClNO3/c1-16(2)19-9-12-22-21(13-19)24(25(30)17(3)4)23(14-27(5,6)26(31)32)29(22)15-18-7-10-20(28)11-8-18/h7-13,16-17H,14-15H2,1-6H3,(H,31,32)
InChIKeyNTFLZCUBUFPARQ-UHFFFAOYSA-N
XLogP6.96
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (CID 151255415) is 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is CC(C)C(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NTFLZCUBUFPARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO3/c1-16(2)19-9-12-22-21(13-19)24(25(30)17(3)4)23(14-27(5,6)26(31)32)29(22)15-18-7-10-20(28)11-8-18/h7-13,16-17H,14-15H2,1-6H3,(H,31,32).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 454.01 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-3-(2-methylpropanoyl)-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 151255415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).