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

C27H31ClFNO3 — CID 122588266

IUPAC5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2F)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H31ClFNO3/c1-18(16-26(32)33)15-25(31)27-21-17-20(28)13-14-23(21)30(2)24(27)12-6-4-3-5-9-19-10-7-8-11-22(19)29/h7-8,10-11,13-14,17-18H,3-6,9,12,15-16H2,1-2H3,(H,32,33)
InChIKeyIVEHERBKHIBKAB-UHFFFAOYSA-N
MW472.00 g/mol
LogP7.00
Rot. Bonds12

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

5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 122588266) has the molecular formula C27H31ClFNO3 and a molecular weight of 472.00 g/mol. Its IUPAC name is 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID122588266
Molecular FormulaC27H31ClFNO3
Molecular Weight472.00 g/mol
Exact Mass471.20
IUPAC Name5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2F)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H31ClFNO3/c1-18(16-26(32)33)15-25(31)27-21-17-20(28)13-14-23(21)30(2)24(27)12-6-4-3-5-9-19-10-7-8-11-22(19)29/h7-8,10-11,13-14,17-18H,3-6,9,12,15-16H2,1-2H3,(H,32,33)
InChIKeyIVEHERBKHIBKAB-UHFFFAOYSA-N
XLogP7.00
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (CID 122588266) is 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2F)n(C)c2ccc(Cl)cc12.
What is the InChIKey of 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is IVEHERBKHIBKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFNO3/c1-18(16-26(32)33)15-25(31)27-21-17-20(28)13-14-23(21)30(2)24(27)12-6-4-3-5-9-19-10-7-8-11-22(19)29/h7-8,10-11,13-14,17-18H,3-6,9,12,15-16H2,1-2H3,(H,32,33).
What are the key properties of 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 472.00 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 122588266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).