3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid

C34H31ClFNO2 — CID 11526708

IUPAC3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
InChIKeyIYCJVTFMIQICDJ-UHFFFAOYSA-N
MW540.08 g/mol
LogP9.09
Rot. Bonds7

About 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 11526708) has the molecular formula C34H31ClFNO2 and a molecular weight of 540.08 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID11526708
Molecular FormulaC34H31ClFNO2
Molecular Weight540.08 g/mol
Exact Mass539.20
IUPAC Name3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
InChIKeyIYCJVTFMIQICDJ-UHFFFAOYSA-N
XLogP9.09
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 59.09
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid (CID 11526708) is 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid is Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is IYCJVTFMIQICDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 540.08 g/mol, XLogP of 9.09, 7 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]-5-[3-fluoro-4-(2-methylphenyl)phenyl]-3-methylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 11526708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).