(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C20H20ClF3N2O2S — CID 25442954

IUPAC(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H20ClF3N2O2S/c1-12-3-6-17-14(9-12)15-11-25(2)8-7-18(15)26(17)29(27,28)19-10-13(20(22,23)24)4-5-16(19)21/h3-6,9-10,15,18H,7-8,11H2,1-2H3/t15-,18-/m0/s1
InChIKeyUXYGMFTYLAESNQ-YJBOKZPZSA-N
MW444.91 g/mol
LogP4.66
Rot. Bonds2

About (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 25442954) has the molecular formula C20H20ClF3N2O2S and a molecular weight of 444.91 g/mol. Its IUPAC name is (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID25442954
Molecular FormulaC20H20ClF3N2O2S
Molecular Weight444.91 g/mol
Exact Mass444.09
IUPAC Name(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H20ClF3N2O2S/c1-12-3-6-17-14(9-12)15-11-25(2)8-7-18(15)26(17)29(27,28)19-10-13(20(22,23)24)4-5-16(19)21/h3-6,9-10,15,18H,7-8,11H2,1-2H3/t15-,18-/m0/s1
InChIKeyUXYGMFTYLAESNQ-YJBOKZPZSA-N
XLogP4.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone
CID 166212141
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 124744114
(4aR,9bR)-5-(2-methoxy-5-methylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 8777767
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 594036
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559
(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 25442954) is (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is UXYGMFTYLAESNQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2S/c1-12-3-6-17-14(9-12)15-11-25(2)8-7-18(15)26(17)29(27,28)19-10-13(20(22,23)24)4-5-16(19)21/h3-6,9-10,15,18H,7-8,11H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 444.91 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 25442954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).