3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid

C21H22ClNO2 — CID 14591236

IUPAC3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H22ClNO2/c1-14-17-6-4-5-7-18(17)23(13-15-8-10-16(22)11-9-15)19(14)12-21(2,3)20(24)25/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyLKVQGUGNUBMCCE-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.30
Rot. Bonds5

About 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 14591236) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID14591236
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C21H22ClNO2/c1-14-17-6-4-5-7-18(17)23(13-15-8-10-16(22)11-9-15)19(14)12-21(2,3)20(24)25/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyLKVQGUGNUBMCCE-UHFFFAOYSA-N
XLogP5.30
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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MK886 sodium
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3-[1-(carboxymethyl)-5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoic acid
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CID 14372504

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid (CID 14591236) is 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid is Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is LKVQGUGNUBMCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-14-17-6-4-5-7-18(17)23(13-15-8-10-16(22)11-9-15)19(14)12-21(2,3)20(24)25/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 355.87 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 14591236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).