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

C24H27ClFNO2 — CID 70382229

IUPAC4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid
SMILESCc1c(C(C)C(C)(C)C(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIInChI=1S/C24H27ClFNO2/c1-14-20-12-19(26)10-11-21(20)27(13-17-6-8-18(25)9-7-17)22(14)15(2)24(4,5)16(3)23(28)29/h6-12,15-16H,13H2,1-5H3,(H,28,29)
InChIKeyHYMRHMLVDILEFK-UHFFFAOYSA-N
MW415.94 g/mol
LogP6.64
Rot. Bonds6

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

4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid (PubChem CID 70382229) has the molecular formula C24H27ClFNO2 and a molecular weight of 415.94 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid
PubChem CID70382229
Molecular FormulaC24H27ClFNO2
Molecular Weight415.94 g/mol
Exact Mass415.17
IUPAC Name4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid
SMILESCc1c(C(C)C(C)(C)C(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12
InChIInChI=1S/C24H27ClFNO2/c1-14-20-12-19(26)10-11-21(20)27(13-17-6-8-18(25)9-7-17)22(14)15(2)24(4,5)16(3)23(28)29/h6-12,15-16H,13H2,1-5H3,(H,28,29)
InChIKeyHYMRHMLVDILEFK-UHFFFAOYSA-N
XLogP6.64
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid?
The IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid (CID 70382229) is 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid is Cc1c(C(C)C(C)(C)C(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(F)cc12.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid?
The InChIKey is HYMRHMLVDILEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFNO2/c1-14-20-12-19(26)10-11-21(20)27(13-17-6-8-18(25)9-7-17)22(14)15(2)24(4,5)16(3)23(28)29/h6-12,15-16H,13H2,1-5H3,(H,28,29).
What are the key properties of 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid?
4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid has a molecular weight of 415.94 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl]-2,3,3-trimethylpentanoic acid is sourced from PubChem (CID 70382229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).