(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide

C21H23F3N3O+ — CID 2476790

IUPAC(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c1-13-6-7-18-16(10-13)17-12-26(2)9-8-19(17)27(18)20(28)25-15-5-3-4-14(11-15)21(22,23)24/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,25,28)/p+1/t17-,19-/m0/s1
InChIKeyAUTUDPBMJAOGQU-HKUYNNGSSA-O
MW390.43 g/mol
LogP3.44
Rot. Bonds1

About (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide

(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide (PubChem CID 2476790) has the molecular formula C21H23F3N3O+ and a molecular weight of 390.43 g/mol. Its IUPAC name is (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide.

Molecular Properties

Compound Name(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
PubChem CID2476790
Molecular FormulaC21H23F3N3O+
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c1-13-6-7-18-16(10-13)17-12-26(2)9-8-19(17)27(18)20(28)25-15-5-3-4-14(11-15)21(22,23)24/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,25,28)/p+1/t17-,19-/m0/s1
InChIKeyAUTUDPBMJAOGQU-HKUYNNGSSA-O
XLogP3.44
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide with MolForge

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Related Compounds

(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2317311
(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 7860450
(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
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 95287990
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
CID 6988224
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
CID 11913504
2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 60609523
N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 5004889
(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6002993
(2S)-2-(2,4-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1025746

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
The IUPAC name of (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide (CID 2476790) is (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide.
What is the SMILES notation for (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
The canonical SMILES for (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide is Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
The InChIKey is AUTUDPBMJAOGQU-HKUYNNGSSA-O. The full InChI is InChI=1S/C21H22F3N3O/c1-13-6-7-18-16(10-13)17-12-26(2)9-8-19(17)27(18)20(28)25-15-5-3-4-14(11-15)21(22,23)24/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,25,28)/p+1/t17-,19-/m0/s1.
What are the key properties of (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide?
(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide has a molecular weight of 390.43 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide is sourced from PubChem (CID 2476790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).