2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole

C24H29FN2S — CID 118721184

IUPAC2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole
SMILESCCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C24H29FN2S/c1-2-22-24(21-10-9-19(25)17-23(21)26-22)18-11-14-27(15-12-18)13-6-16-28-20-7-4-3-5-8-20/h3-5,7-10,17-18,26H,2,6,11-16H2,1H3
InChIKeyJBXDGESFQNPBFT-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.23
Rot. Bonds7

About 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole

2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole (PubChem CID 118721184) has the molecular formula C24H29FN2S and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole
PubChem CID118721184
Molecular FormulaC24H29FN2S
Molecular Weight396.58 g/mol
Exact Mass396.20
IUPAC Name2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole
SMILESCCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccccc2)CC1
InChIInChI=1S/C24H29FN2S/c1-2-22-24(21-10-9-19(25)17-23(21)26-22)18-11-14-27(15-12-18)13-6-16-28-20-7-4-3-5-8-20/h3-5,7-10,17-18,26H,2,6,11-16H2,1H3
InChIKeyJBXDGESFQNPBFT-UHFFFAOYSA-N
XLogP6.23
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

GR-159897
CID 9953599
PD-146176
CID 297589
Cyclobrassinin
CID 184579
2-Phenyl-3-piperidin-3-yl-1H-indole
CID 9795587
3-(1-Phenethyl-piperidin-4-yl)-2-phenyl-1H-indole
CID 10091189
2,3,4,9-Tetrahydro-1-(phenylmethyl)-1H-pyrido(3,4-b)indole
CID 71167
N,N-Dimethyl-4-(2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)benzenamine
CID 201166
2-Ethyl-2,3,4,5-tetrahydro-1H-pyrido(4,3-b)indole
CID 588824
(+-)-Quebrachamine
CID 624708
Tiomergine
CID 9884658
1H-Indole, 2-[(phenylsulfinyl)methyl]-3-(phenylthio)-
CID 454845
3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole?
The IUPAC name of 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole (CID 118721184) is 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole.
What is the SMILES notation for 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole?
The canonical SMILES for 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole is CCc1[nH]c2cc(F)ccc2c1C1CCN(CCCSc2ccccc2)CC1.
What is the InChIKey of 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole?
The InChIKey is JBXDGESFQNPBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2S/c1-2-22-24(21-10-9-19(25)17-23(21)26-22)18-11-14-27(15-12-18)13-6-16-28-20-7-4-3-5-8-20/h3-5,7-10,17-18,26H,2,6,11-16H2,1H3.
What are the key properties of 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole?
2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole has a molecular weight of 396.58 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-fluoro-3-[1-(3-phenylsulfanylpropyl)piperidin-4-yl]-1H-indole is sourced from PubChem (CID 118721184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).