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

C34H40F2N4O2S — CID 24776453

IUPAC2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1cccc(C(=O)OCCN(C)C)n1
InChIInChI=1S/C34H40F2N4O2S/c1-4-30-33(24-15-18-39(19-16-24)17-6-22-43-27-12-9-25(35)10-13-27)28-14-11-26(36)23-31(28)40(30)32-8-5-7-29(37-32)34(41)42-21-20-38(2)3/h5,7-14,23-24H,4,6,15-22H2,1-3H3
InChIKeySSKBNMBUVUWAQI-UHFFFAOYSA-N
MW606.78 g/mol
LogP6.95
Rot. Bonds12

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

2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate (PubChem CID 24776453) has the molecular formula C34H40F2N4O2S and a molecular weight of 606.78 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate
PubChem CID24776453
Molecular FormulaC34H40F2N4O2S
Molecular Weight606.78 g/mol
Exact Mass606.28
IUPAC Name2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate
SMILESCCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1cccc(C(=O)OCCN(C)C)n1
InChIInChI=1S/C34H40F2N4O2S/c1-4-30-33(24-15-18-39(19-16-24)17-6-22-43-27-12-9-25(35)10-13-27)28-14-11-26(36)23-31(28)40(30)32-8-5-7-29(37-32)34(41)42-21-20-38(2)3/h5,7-14,23-24H,4,6,15-22H2,1-3H3
InChIKeySSKBNMBUVUWAQI-UHFFFAOYSA-N
XLogP6.95
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-2-carboxylate
CID 25024850
Ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-3-carboxylate
CID 25024849
Ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate
CID 118721203
2-(Dimethylamino)ethyl 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
CID 24936962
Methyl 6-[(6-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
CID 144559670
Methyl 6-[(6-fluoro-2-thiomorpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
CID 144559681
Methyl 6-[(6-fluoro-2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyridine-2-carboxylate
CID 144559734
Ethyl 3,9-dimethyl-4-methylsulfanylpyrido[2,3-b]indole-2-carboxylate
CID 135060008
Ethyl 3-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]benzoate
CID 11952582
methyl 6-[(11Z)-3-phenyl-3,20-diazatetracyclo[11.7.0.04,9.014,19]icosa-1(13),4,6,8,11,14,16,18-octaen-20-yl]pyridine-2-carboxylate
CID 144595966
Methyl 3-methyl-6-(5-methylsulfonyl-2-propylindol-1-yl)pyridine-2-carboxylate
CID 152371125

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate (CID 24776453) is 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1cccc(C(=O)OCCN(C)C)n1.
What is the InChIKey of 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate?
The InChIKey is SSKBNMBUVUWAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4O2S/c1-4-30-33(24-15-18-39(19-16-24)17-6-22-43-27-12-9-25(35)10-13-27)28-14-11-26(36)23-31(28)40(30)32-8-5-7-29(37-32)34(41)42-21-20-38(2)3/h5,7-14,23-24H,4,6,15-22H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate?
2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate has a molecular weight of 606.78 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 6-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 24776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).