8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

C22H27ClN2S — CID 142212923

IUPAC8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCSc1cc(-c2ccc(Cl)cc2C)cc2c1N(CC)C1CCNCC21
InChIInChI=1S/C22H27ClN2S/c1-4-25-20-8-9-24-13-19(20)18-11-15(12-21(22(18)25)26-5-2)17-7-6-16(23)10-14(17)3/h6-7,10-12,19-20,24H,4-5,8-9,13H2,1-3H3
InChIKeyPKLQYFFEFKJLMP-UHFFFAOYSA-N
MW386.99 g/mol
LogP5.71
Rot. Bonds4

About 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole

8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 142212923) has the molecular formula C22H27ClN2S and a molecular weight of 386.99 g/mol. Its IUPAC name is 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID142212923
Molecular FormulaC22H27ClN2S
Molecular Weight386.99 g/mol
Exact Mass386.16
IUPAC Name8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCSc1cc(-c2ccc(Cl)cc2C)cc2c1N(CC)C1CCNCC21
InChIInChI=1S/C22H27ClN2S/c1-4-25-20-8-9-24-13-19(20)18-11-15(12-21(22(18)25)26-5-2)17-7-6-16(23)10-14(17)3/h6-7,10-12,19-20,24H,4-5,8-9,13H2,1-3H3
InChIKeyPKLQYFFEFKJLMP-UHFFFAOYSA-N
XLogP5.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.99
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 142212923) is 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CCSc1cc(-c2ccc(Cl)cc2C)cc2c1N(CC)C1CCNCC21.
What is the InChIKey of 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is PKLQYFFEFKJLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2S/c1-4-25-20-8-9-24-13-19(20)18-11-15(12-21(22(18)25)26-5-2)17-7-6-16(23)10-14(17)3/h6-7,10-12,19-20,24H,4-5,8-9,13H2,1-3H3.
What are the key properties of 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 386.99 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-methylphenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 142212923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).