[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate

C23H24N2O3S — CID 70412998

IUPAC[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c(CSCCC3CC(c4ccccc4)=CCN3)c[nH]c12
InChIInChI=1S/C23H24N2O3S/c26-23(27)28-21-8-4-7-20-18(14-25-22(20)21)15-29-12-10-19-13-17(9-11-24-19)16-5-2-1-3-6-16/h1-9,14,19,24-25H,10-13,15H2,(H,26,27)
InChIKeyCXUVVEXBWHPTTN-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.29
Rot. Bonds7

About [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate

[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate (PubChem CID 70412998) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate
PubChem CID70412998
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate
SMILESO=C(O)Oc1cccc2c(CSCCC3CC(c4ccccc4)=CCN3)c[nH]c12
InChIInChI=1S/C23H24N2O3S/c26-23(27)28-21-8-4-7-20-18(14-25-22(20)21)15-29-12-10-19-13-17(9-11-24-19)16-5-2-1-3-6-16/h1-9,14,19,24-25H,10-13,15H2,(H,26,27)
InChIKeyCXUVVEXBWHPTTN-UHFFFAOYSA-N
XLogP5.29
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
CID 70412354
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl]methanol
CID 19786779
methyl 7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole-4-carboxylate
CID 19786774
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-7-carboxamide
CID 19786689
[3-[5-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)pentyl]-1H-indol-5-yl] hydrogen carbonate
CID 70412488
3-[2-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indole
CID 19848959
5-methoxy-3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-6-carboxylic acid;hydrochloride
CID 67883034
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
methyl 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethylsulfanylmethyl]-1H-indole-7-carboxylate
CID 67883073
2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
CID 142648598
7-chloro-4-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole
CID 70484417

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate?
The IUPAC name of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate (CID 70412998) is [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate.
What is the SMILES notation for [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate?
The canonical SMILES for [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate is O=C(O)Oc1cccc2c(CSCCC3CC(c4ccccc4)=CCN3)c[nH]c12.
What is the InChIKey of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate?
The InChIKey is CXUVVEXBWHPTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c26-23(27)28-21-8-4-7-20-18(14-25-22(20)21)15-29-12-10-19-13-17(9-11-24-19)16-5-2-1-3-6-16/h1-9,14,19,24-25H,10-13,15H2,(H,26,27).
What are the key properties of [3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate?
[3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-7-yl] hydrogen carbonate has a molecular weight of 408.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-7-yl] hydrogen carbonate is sourced from PubChem (CID 70412998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).