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

C27H31Cl2NO4 — CID 168947336

IUPAC(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCC(O)c2cccc(Cl)c2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H31Cl2NO4/c1-17(14-26(33)34)13-25(32)27-21-16-20(29)11-12-22(21)30(2)23(27)9-4-3-5-10-24(31)18-7-6-8-19(28)15-18/h6-8,11-12,15-17,24,31H,3-5,9-10,13-14H2,1-2H3,(H,33,34)/t17-,24?/m0/s1
InChIKeyVNNVEPRUVDQZGG-KEJDIYNNSA-N
MW504.45 g/mol
LogP7.01
Rot. Bonds12

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

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947336) has the molecular formula C27H31Cl2NO4 and a molecular weight of 504.45 g/mol. Its IUPAC name is (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947336
Molecular FormulaC27H31Cl2NO4
Molecular Weight504.45 g/mol
Exact Mass503.16
IUPAC Name(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCC(O)c2cccc(Cl)c2)n(C)c2ccc(Cl)cc12
InChIInChI=1S/C27H31Cl2NO4/c1-17(14-26(33)34)13-25(32)27-21-16-20(29)11-12-22(21)30(2)23(27)9-4-3-5-10-24(31)18-7-6-8-19(28)15-18/h6-8,11-12,15-17,24,31H,3-5,9-10,13-14H2,1-2H3,(H,33,34)/t17-,24?/m0/s1
InChIKeyVNNVEPRUVDQZGG-KEJDIYNNSA-N
XLogP7.01
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)hexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid
CID 122588231
(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-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
(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
methyl 5-(5-chloro-1-methyl-2-pentylindol-3-yl)-3-methyl-5-oxopentanoate
CID 134384450
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947336) is (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCCCC(O)c2cccc(Cl)c2)n(C)c2ccc(Cl)cc12.
What is the InChIKey of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is VNNVEPRUVDQZGG-KEJDIYNNSA-N. The full InChI is InChI=1S/C27H31Cl2NO4/c1-17(14-26(33)34)13-25(32)27-21-16-20(29)11-12-22(21)30(2)23(27)9-4-3-5-10-24(31)18-7-6-8-19(28)15-18/h6-8,11-12,15-17,24,31H,3-5,9-10,13-14H2,1-2H3,(H,33,34)/t17-,24?/m0/s1.
What are the key properties of (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 504.45 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-chloro-2-[6-(3-chlorophenyl)-6-hydroxyhexyl]-1-methylindol-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).