8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

C18H18Cl2N2S — CID 10133417

IUPAC8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
SMILESCSc1cc(-c2ccc(Cl)cc2Cl)cc2c1NC1CCNCC21
InChIInChI=1S/C18H18Cl2N2S/c1-23-17-7-10(12-3-2-11(19)8-15(12)20)6-13-14-9-21-5-4-16(14)22-18(13)17/h2-3,6-8,14,16,21-22H,4-5,9H2,1H3
InChIKeyLRANPAICFTUZGK-UHFFFAOYSA-N
MW365.33 g/mol
LogP5.25
Rot. Bonds2

About 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole

8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole (PubChem CID 10133417) has the molecular formula C18H18Cl2N2S and a molecular weight of 365.33 g/mol. Its IUPAC name is 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
PubChem CID10133417
Molecular FormulaC18H18Cl2N2S
Molecular Weight365.33 g/mol
Exact Mass364.06
IUPAC Name8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
SMILESCSc1cc(-c2ccc(Cl)cc2Cl)cc2c1NC1CCNCC21
InChIInChI=1S/C18H18Cl2N2S/c1-23-17-7-10(12-3-2-11(19)8-15(12)20)6-13-14-9-21-5-4-16(14)22-18(13)17/h2-3,6-8,14,16,21-22H,4-5,9H2,1H3
InChIKeyLRANPAICFTUZGK-UHFFFAOYSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.33
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole (CID 10133417) is 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole is CSc1cc(-c2ccc(Cl)cc2Cl)cc2c1NC1CCNCC21.
What is the InChIKey of 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
The InChIKey is LRANPAICFTUZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2S/c1-23-17-7-10(12-3-2-11(19)8-15(12)20)6-13-14-9-21-5-4-16(14)22-18(13)17/h2-3,6-8,14,16,21-22H,4-5,9H2,1H3.
What are the key properties of 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole?
8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole has a molecular weight of 365.33 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 10133417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).