5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid

C27H33ClFNO2 — CID 146429403

IUPAC5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid
SMILESCC(CCc1c(CCCCCCc2cccc(F)c2)n(C)c2ccc(Cl)cc12)CC(=O)O
InChIInChI=1S/C27H33ClFNO2/c1-19(16-27(31)32)12-14-23-24-18-21(28)13-15-26(24)30(2)25(23)11-6-4-3-5-8-20-9-7-10-22(29)17-20/h7,9-10,13,15,17-19H,3-6,8,11-12,14,16H2,1-2H3,(H,31,32)
InChIKeyVPIWYKRNVFQLQR-UHFFFAOYSA-N
MW458.02 g/mol
LogP7.36
Rot. Bonds12

About 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid

5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid (PubChem CID 146429403) has the molecular formula C27H33ClFNO2 and a molecular weight of 458.02 g/mol. Its IUPAC name is 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid
PubChem CID146429403
Molecular FormulaC27H33ClFNO2
Molecular Weight458.02 g/mol
Exact Mass457.22
IUPAC Name5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid
SMILESCC(CCc1c(CCCCCCc2cccc(F)c2)n(C)c2ccc(Cl)cc12)CC(=O)O
InChIInChI=1S/C27H33ClFNO2/c1-19(16-27(31)32)12-14-23-24-18-21(28)13-15-26(24)30(2)25(23)11-6-4-3-5-8-20-9-7-10-22(29)17-20/h7,9-10,13,15,17-19H,3-6,8,11-12,14,16H2,1-2H3,(H,31,32)
InChIKeyVPIWYKRNVFQLQR-UHFFFAOYSA-N
XLogP7.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.02
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid (CID 146429403) is 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid is CC(CCc1c(CCCCCCc2cccc(F)c2)n(C)c2ccc(Cl)cc12)CC(=O)O.
What is the InChIKey of 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid?
The InChIKey is VPIWYKRNVFQLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFNO2/c1-19(16-27(31)32)12-14-23-24-18-21(28)13-15-26(24)30(2)25(23)11-6-4-3-5-8-20-9-7-10-22(29)17-20/h7,9-10,13,15,17-19H,3-6,8,11-12,14,16H2,1-2H3,(H,31,32).
What are the key properties of 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid?
5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid has a molecular weight of 458.02 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[6-(3-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 146429403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).