[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol

C23H26N2OS — CID 19786779

IUPAC[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol
SMILESOCc1cccc2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12
InChIInChI=1S/C23H26N2OS/c26-15-19-7-4-8-22-23(19)20(14-25-22)16-27-12-10-21-13-18(9-11-24-21)17-5-2-1-3-6-17/h1-9,14,21,24-26H,10-13,15-16H2
InChIKeyRIRSTIIWDYMUMY-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.73
Rot. Bonds7

About [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol

[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol (PubChem CID 19786779) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol.

Molecular Properties

Compound Name[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol
PubChem CID19786779
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol
SMILESOCc1cccc2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12
InChIInChI=1S/C23H26N2OS/c26-15-19-7-4-8-22-23(19)20(14-25-22)16-27-12-10-21-13-18(9-11-24-21)17-5-2-1-3-6-17/h1-9,14,21,24-26H,10-13,15-16H2
InChIKeyRIRSTIIWDYMUMY-UHFFFAOYSA-N
XLogP4.73
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate
CID 70412998
[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
CID 70412354
methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
CID 19786774
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole
CID 19848959
4-[(E)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)prop-1-enyl]-1H-indol-3-ol
CID 70483928
2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
CID 142648598
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689
7-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 54353975
5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-6-carboxylic acid;hydrochloride
CID 67883034
[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412488
ethyl [5-hydroxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412498
ethyl [5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indol-6-yl] carbonate
CID 70412162

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol?
The IUPAC name of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol (CID 19786779) is [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol.
What is the SMILES notation for [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol?
The canonical SMILES for [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol is OCc1cccc2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12.
What is the InChIKey of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol?
The InChIKey is RIRSTIIWDYMUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c26-15-19-7-4-8-22-23(19)20(14-25-22)16-27-12-10-21-13-18(9-11-24-21)17-5-2-1-3-6-17/h1-9,14,21,24-26H,10-13,15-16H2.
What are the key properties of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol?
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol has a molecular weight of 378.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol is sourced from PubChem (CID 19786779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).