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

C21H24Cl2N2S — CID 10158295

IUPAC8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCSc1cc(-c2ccc(Cl)cc2Cl)cc2c1N(CC)C1CCNCC21
InChIInChI=1S/C21H24Cl2N2S/c1-3-25-19-7-8-24-12-17(19)16-9-13(10-20(21(16)25)26-4-2)15-6-5-14(22)11-18(15)23/h5-6,9-11,17,19,24H,3-4,7-8,12H2,1-2H3
InChIKeyBKUCPVOMSOXIQM-UHFFFAOYSA-N
MW407.41 g/mol
LogP6.06
Rot. Bonds4

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

8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (PubChem CID 10158295) has the molecular formula C21H24Cl2N2S and a molecular weight of 407.41 g/mol. Its IUPAC name is 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
PubChem CID10158295
Molecular FormulaC21H24Cl2N2S
Molecular Weight407.41 g/mol
Exact Mass406.10
IUPAC Name8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
SMILESCCSc1cc(-c2ccc(Cl)cc2Cl)cc2c1N(CC)C1CCNCC21
InChIInChI=1S/C21H24Cl2N2S/c1-3-25-19-7-8-24-12-17(19)16-9-13(10-20(21(16)25)26-4-2)15-6-5-14(22)11-18(15)23/h5-6,9-11,17,19,24H,3-4,7-8,12H2,1-2H3
InChIKeyBKUCPVOMSOXIQM-UHFFFAOYSA-N
XLogP6.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole with MolForge

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Related Compounds

(11R,15R)-3-[4-(2,4-dichlorophenyl)phenyl]-6-thia-10,13-diazatetracyclo[8.5.1.05,16.011,15]hexadeca-1(16),2,4-triene
CID 76322921
3-(2,4-Dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22735637
(4aS,9bS)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 57847340
(4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 68818584
(11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 69514466
(11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 69514679
(11S,16R)-3-(2-chloro-6-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 69514777
(11S,16R)-3-(2-chloro-4-fluorophenyl)-6lambda4-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene 6-oxide
CID 69514784
(11S,16R)-3-(2-chloro-4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 69514802
(11S,16R)-3-(4-chloro-2,6-difluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 69514861
(10R,15S)-7-(2-chloro-6-fluorophenyl)-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 69886401
(4aS,9bR)-8-(2,6-difluorophenyl)-6-methylsulfanyl-5-propyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 71039263

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole (CID 10158295) is 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is CCSc1cc(-c2ccc(Cl)cc2Cl)cc2c1N(CC)C1CCNCC21.
What is the InChIKey of 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is BKUCPVOMSOXIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2S/c1-3-25-19-7-8-24-12-17(19)16-9-13(10-20(21(16)25)26-4-2)15-6-5-14(22)11-18(15)23/h5-6,9-11,17,19,24H,3-4,7-8,12H2,1-2H3.
What are the key properties of 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole?
8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 407.41 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichlorophenyl)-5-ethyl-6-ethylsulfanyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 10158295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).