(4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

C18H18ClFN2S — CID 68818584

IUPAC(4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@H]2Nc3c(Sc4ccc(F)c(Cl)c4)cccc3[C@@H]2C1
InChIInChI=1S/C18H18ClFN2S/c1-22-8-7-16-13(10-22)12-3-2-4-17(18(12)21-16)23-11-5-6-15(20)14(19)9-11/h2-6,9,13,16,21H,7-8,10H2,1H3/t13-,16+/m0/s1
InChIKeySKCQJTFXZOJPCN-XJKSGUPXSA-N
MW348.87 g/mol
LogP4.84
Rot. Bonds2

About (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole

(4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (PubChem CID 68818584) has the molecular formula C18H18ClFN2S and a molecular weight of 348.87 g/mol. Its IUPAC name is (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
PubChem CID68818584
Molecular FormulaC18H18ClFN2S
Molecular Weight348.87 g/mol
Exact Mass348.09
IUPAC Name(4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
SMILESCN1CC[C@H]2Nc3c(Sc4ccc(F)c(Cl)c4)cccc3[C@@H]2C1
InChIInChI=1S/C18H18ClFN2S/c1-22-8-7-16-13(10-22)12-3-2-4-17(18(12)21-16)23-11-5-6-15(20)14(19)9-11/h2-6,9,13,16,21H,7-8,10H2,1H3/t13-,16+/m0/s1
InChIKeySKCQJTFXZOJPCN-XJKSGUPXSA-N
XLogP4.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole with MolForge

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Related Compounds

(4aS,9bS)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 57847338
(4aS,9bS)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 57847340
(4aS,9bS)-6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 57847341
(4aS,9bS)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 57847357
(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 68816852
(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 68817878
(4aR,9bR)-2,5-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 68819208
4-fluoro-N-[3-[(11S,16R)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]propyl]aniline
CID 69514069
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The IUPAC name of (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole (CID 68818584) is (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is CN1CC[C@H]2Nc3c(Sc4ccc(F)c(Cl)c4)cccc3[C@@H]2C1.
What is the InChIKey of (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
The InChIKey is SKCQJTFXZOJPCN-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H18ClFN2S/c1-22-8-7-16-13(10-22)12-3-2-4-17(18(12)21-16)23-11-5-6-15(20)14(19)9-11/h2-6,9,13,16,21H,7-8,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole?
(4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole has a molecular weight of 348.87 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-6-(3-chloro-4-fluorophenyl)sulfanyl-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole is sourced from PubChem (CID 68818584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).