4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid

C31H32F2N2O2S — CID 11952526

IUPAC4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H32F2N2O2S/c1-2-28-30(21-14-17-34(18-15-21)16-3-19-38-26-11-6-23(32)7-12-26)27-13-8-24(33)20-29(27)35(28)25-9-4-22(5-10-25)31(36)37/h4-13,20-21H,2-3,14-19H2,1H3,(H,36,37)
InChIKeyQXCXDQFFJYBNTP-UHFFFAOYSA-N
MW534.67 g/mol
LogP7.53
Rot. Bonds9

About 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid

4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid (PubChem CID 11952526) has the molecular formula C31H32F2N2O2S and a molecular weight of 534.67 g/mol. Its IUPAC name is 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid
PubChem CID11952526
Molecular FormulaC31H32F2N2O2S
Molecular Weight534.67 g/mol
Exact Mass534.22
IUPAC Name4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H32F2N2O2S/c1-2-28-30(21-14-17-34(18-15-21)16-3-19-38-26-11-6-23(32)7-12-26)27-13-8-24(33)20-29(27)35(28)25-9-4-22(5-10-25)31(36)37/h4-13,20-21H,2-3,14-19H2,1H3,(H,36,37)
InChIKeyQXCXDQFFJYBNTP-UHFFFAOYSA-N
XLogP7.53
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
2,4-Dimethyl-2,3-Dihydro-Thieno(3,2-C)Quinoline-8-Carboxylic Acid
CID 2861871
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
3-[4-(1-thiophen-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10202996
4-[[2-[1-(diphenylmethyl)-5-fluoro-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11620682
4-(2-Ethyl-6-fluoro-3-{1-[3-(4-fluoro-phenylsulfanyl)-propyl]-piperidin-4-YL}-indol-1-YL)-benzoic acid ethyl ester
CID 11952525
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
Methyl 9-[3-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395483
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-5-carboxylic acid
CID 6480907
4-[[2-[1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]benzoic acid
CID 11540746
3-[(5-Methyl-2-phenylindol-1-yl)methyl]benzoic acid
CID 69670901
(Z)-1-(4-amino-2-fluorobut-2-en-1-yl)-3-(4-fluorophenyl)-2-methyl-1H-indole-5-carboxylic acid
CID 130302717

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid?
The IUPAC name of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid (CID 11952526) is 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid?
The InChIKey is QXCXDQFFJYBNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O2S/c1-2-28-30(21-14-17-34(18-15-21)16-3-19-38-26-11-6-23(32)7-12-26)27-13-8-24(33)20-29(27)35(28)25-9-4-22(5-10-25)31(36)37/h4-13,20-21H,2-3,14-19H2,1H3,(H,36,37).
What are the key properties of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid?
4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid has a molecular weight of 534.67 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoic acid is sourced from PubChem (CID 11952526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).