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

C27H31Cl2NO3 — CID 122588231

IUPAC(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H31Cl2NO3/c1-18(15-26(32)33)14-25(31)27-22-17-21(29)12-13-23(22)30(2)24(27)11-6-4-3-5-8-19-9-7-10-20(28)16-19/h7,9-10,12-13,16-18H,3-6,8,11,14-15H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyXGNFPJZMWOIDAH-SFHVURJKSA-N
MW488.46 g/mol
LogP7.51
Rot. Bonds12

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

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 122588231) has the molecular formula C27H31Cl2NO3 and a molecular weight of 488.46 g/mol. Its IUPAC name is (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID122588231
Molecular FormulaC27H31Cl2NO3
Molecular Weight488.46 g/mol
Exact Mass487.17
IUPAC Name(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H31Cl2NO3/c1-18(15-26(32)33)14-25(31)27-22-17-21(29)12-13-23(22)30(2)24(27)11-6-4-3-5-8-19-9-7-10-20(28)16-19/h7,9-10,12-13,16-18H,3-6,8,11,14-15H2,1-2H3,(H,32,33)/t18-/m0/s1
InChIKeyXGNFPJZMWOIDAH-SFHVURJKSA-N
XLogP7.51
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-2-[6-(3-chlorophenyl)hexyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid;ethane
CID 168947504
(3R)-5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122600359
5-[5-chloro-2-[6-(2-fluorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588266
(3S)-5-[5-[6-(3-chlorophenyl)hexyl]-4-methyl-2-(trifluoromethyl)furo[3,2-b]pyrrol-6-yl]-3-methyl-5-oxopentanoic acid
CID 168947574
(3S)-5-[5-chloro-2-[5-(cyclopropanecarbonylamino)pentyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947289
(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-1-methyl-2-(10,10,10-trifluorodec-7-ynyl)indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947343
5-[5-chloro-1-methyl-2-[8-(oxetan-3-yl)oct-7-ynyl]indol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947360
5-[5-chloro-2-[8-(3,3-difluorocyclobutyl)oct-7-ynyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 168947669
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
CID 134384450

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (CID 122588231) is (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCc2cccc(Cl)c2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is XGNFPJZMWOIDAH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31Cl2NO3/c1-18(15-26(32)33)14-25(31)27-22-17-21(29)12-13-23(22)30(2)24(27)11-6-4-3-5-8-19-9-7-10-20(28)16-19/h7,9-10,12-13,16-18H,3-6,8,11,14-15H2,1-2H3,(H,32,33)/t18-/m0/s1.
What are the key properties of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 488.46 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 122588231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).