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

C23H23ClN2O3S — CID 70412354

IUPAC[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(Cl)c2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12
InChIInChI=1S/C23H23ClN2O3S/c24-19-6-7-20(29-23(27)28)21-17(13-26-22(19)21)14-30-11-9-18-12-16(8-10-25-18)15-4-2-1-3-5-15/h1-8,13,18,25-26H,9-12,14H2,(H,27,28)
InChIKeyBYUOQNWNUSKFDM-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.95
Rot. Bonds7

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

[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate (PubChem CID 70412354) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
PubChem CID70412354
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(Cl)c2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12
InChIInChI=1S/C23H23ClN2O3S/c24-19-6-7-20(29-23(27)28)21-17(13-26-22(19)21)14-30-11-9-18-12-16(8-10-25-18)15-4-2-1-3-5-15/h1-8,13,18,25-26H,9-12,14H2,(H,27,28)
InChIKeyBYUOQNWNUSKFDM-UHFFFAOYSA-N
XLogP5.95
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
The IUPAC name of [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate (CID 70412354) is [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate.
What is the SMILES notation for [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
The canonical SMILES for [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate is O=C(O)Oc1ccc(Cl)c2[nH]cc(CSCCC3CC(c4ccccc4)=CCN3)c12.
What is the InChIKey of [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
The InChIKey is BYUOQNWNUSKFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c24-19-6-7-20(29-23(27)28)21-17(13-26-22(19)21)14-30-11-9-18-12-16(8-10-25-18)15-4-2-1-3-5-15/h1-8,13,18,25-26H,9-12,14H2,(H,27,28).
What are the key properties of [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate?
[7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate has a molecular weight of 442.97 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)ethylsulfanylmethyl]-1H-indol-4-yl] hydrogen carbonate is sourced from PubChem (CID 70412354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).