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

C30H31F2N3O2S — CID 25024651

IUPAC6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C30H31F2N3O2S/c1-2-26-29(20-12-15-34(16-13-20)14-3-17-38-24-8-5-22(31)6-9-24)25-10-7-23(32)18-27(25)35(26)28-11-4-21(19-33-28)30(36)37/h4-11,18-20H,2-3,12-17H2,1H3,(H,36,37)
InChIKeyYUCBOQQXHCEAOT-UHFFFAOYSA-N
MW535.66 g/mol
LogP6.93
Rot. Bonds9

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

6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid (PubChem CID 25024651) has the molecular formula C30H31F2N3O2S and a molecular weight of 535.66 g/mol. Its IUPAC name is 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid
PubChem CID25024651
Molecular FormulaC30H31F2N3O2S
Molecular Weight535.66 g/mol
Exact Mass535.21
IUPAC Name6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1
InChIInChI=1S/C30H31F2N3O2S/c1-2-26-29(20-12-15-34(16-13-20)14-3-17-38-24-8-5-22(31)6-9-24)25-10-7-23(32)18-27(25)35(26)28-11-4-21(19-33-28)30(36)37/h4-11,18-20H,2-3,12-17H2,1H3,(H,36,37)
InChIKeyYUCBOQQXHCEAOT-UHFFFAOYSA-N
XLogP6.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylic acid
CID 25024650
Ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate
CID 25024849
2-[2-Ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylic acid
CID 118721202
Ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate
CID 118721203
6-(3-Cyano-6-fluoro-5-methylindol-1-yl)pyridine-3-carboxylic acid
CID 58437340
6-(3-Cyanoindol-1-yl)pyridine-3-carboxylic acid
CID 58437366
6-[4-[[[(1R)-1-(1-benzothiophen-3-yl)ethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 59178516
6-[4-(5-Fluoro-1-methyl-2-phenylindole-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 69797865
5-cyclopropyl-2-((1-(4-fluorobenzyl)-1H-indol-5-yl)amino)nicotinic acid
CID 90152649
2-[(1-Benzyl-4,6-difluoroindol-5-yl)amino]-5-cyclopropylpyridine-3-carboxylic acid
CID 90152857
5-Cyclopropyl-2-[[3-(2-fluorophenyl)-1-methylindol-5-yl]amino]pyridine-3-carboxylic acid
CID 90152871
2-((1-benzyl-1H-indol-5-yl)amino)-5-(trifluoromethyl)nicotinic acid
CID 90152901

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid (CID 25024651) is 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is YUCBOQQXHCEAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O2S/c1-2-26-29(20-12-15-34(16-13-20)14-3-17-38-24-8-5-22(31)6-9-24)25-10-7-23(32)18-27(25)35(26)28-11-4-21(19-33-28)30(36)37/h4-11,18-20H,2-3,12-17H2,1H3,(H,36,37).
What are the key properties of 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid?
6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 535.66 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25024651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).