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

C27H31ClFNO3 — CID 122600359

IUPAC(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](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)/t18-/m1/s1
InChIKeyIVEHERBKHIBKAB-GOSISDBHSA-N
MW472.00 g/mol
LogP7.00
Rot. Bonds12

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

(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 122600359) has the molecular formula C27H31ClFNO3 and a molecular weight of 472.00 g/mol. Its IUPAC name is (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID122600359
Molecular FormulaC27H31ClFNO3
Molecular Weight472.00 g/mol
Exact Mass471.20
IUPAC Name(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](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)/t18-/m1/s1
InChIKeyIVEHERBKHIBKAB-GOSISDBHSA-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'}

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

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Related Compounds

5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
(3S)-5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600327
5-[5-chloro-1-methyl-2-[(E)-6-phenylhex-5-enyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588221
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947336
(3S)-5-[5-chloro-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947343
(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947289
5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947669
5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947360
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
CID 134384450
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
CID 168947504
(3S)-5-[5-chloro-2-[2-[5-(3,3-difluorocyclobutyl)pent-4-ynoxy]ethyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947149

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (CID 122600359) is (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is C[C@@H](CC(=O)O)CC(=O)c1c(CCCCCCc2ccccc2F)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is IVEHERBKHIBKAB-GOSISDBHSA-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)/t18-/m1/s1.
What are the key properties of (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
(3R)-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 (3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 122600359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).