(4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

C18H18Cl2N2S — CID 143131419

IUPAC(4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@@H]2Nc3c(Sc4cc(Cl)ccc4Cl)cccc3C2C1
InChIInChI=1S/C18H18Cl2N2S/c1-22-8-7-15-13(10-22)12-3-2-4-16(18(12)21-15)23-17-9-11(19)5-6-14(17)20/h2-6,9,13,15,21H,7-8,10H2,1H3/t13?,15-/m0/s1
InChIKeyWYQAOWOPMBONTM-WUJWULDRSA-N
MW365.33 g/mol
LogP5.36
Rot. Bonds2

About (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

(4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (PubChem CID 143131419) has the molecular formula C18H18Cl2N2S and a molecular weight of 365.33 g/mol. Its IUPAC name is (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
PubChem CID143131419
Molecular FormulaC18H18Cl2N2S
Molecular Weight365.33 g/mol
Exact Mass364.06
IUPAC Name(4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@@H]2Nc3c(Sc4cc(Cl)ccc4Cl)cccc3C2C1
InChIInChI=1S/C18H18Cl2N2S/c1-22-8-7-15-13(10-22)12-3-2-4-16(18(12)21-15)23-17-9-11(19)5-6-14(17)20/h2-6,9,13,15,21H,7-8,10H2,1H3/t13?,15-/m0/s1
InChIKeyWYQAOWOPMBONTM-WUJWULDRSA-N
XLogP5.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.33
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 76581904
6-fluoro-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 83820061
8-bromo-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole
CID 83825912
2-(2,5-dichlorophenyl)sulfanyl-6-fluoroaniline
CID 54920833
2-(2-chlorophenyl)-5-methyl-1,2,3,3a,4,6,7,7a-octahydroimidazo[4,5-c]pyridine
CID 162695102
7-chloro-2,5-dimethyl-3,4,4a,9b-tetrahydro-1H-indeno[1,2-c]pyridin-5-ol
CID 163642185
(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
CID 119904978
(4aR,9bS)-2,9-dimethyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 171061003
N-[1-(2,5-dichlorophenyl)ethyl]-1,3-dimethylpiperidin-4-amine
CID 115714676
(1R)-1-[2-(2,5-dichlorophenyl)sulfanyl-6-fluorophenyl]ethanol
CID 63813226
3-(3-chloro-2-fluorophenyl)-1-methylpyrrolidine
CID 67173873
1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
CID 112630214

Frequently Asked Questions

What is the IUPAC name of (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (CID 143131419) is (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is CN1CC[C@@H]2Nc3c(Sc4cc(Cl)ccc4Cl)cccc3C2C1.
What is the InChIKey of (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is WYQAOWOPMBONTM-WUJWULDRSA-N. The full InChI is InChI=1S/C18H18Cl2N2S/c1-22-8-7-15-13(10-22)12-3-2-4-16(18(12)21-15)23-17-9-11(19)5-6-14(17)20/h2-6,9,13,15,21H,7-8,10H2,1H3/t13?,15-/m0/s1.
What are the key properties of (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
(4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 365.33 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-(2,5-dichlorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 143131419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).