(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide

C21H22F3N3O — CID 7860450

IUPAC(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCc1ccc2c(c1)[C@H]1CN(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)/t17-,19-/m1/s1
InChIKeyAUTUDPBMJAOGQU-IEBWSBKVSA-N
MW389.42 g/mol
LogP4.85
Rot. Bonds1

About (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide

(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (PubChem CID 7860450) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.

Molecular Properties

Compound Name(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
PubChem CID7860450
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCc1ccc2c(c1)[C@H]1CN(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)/t17-,19-/m1/s1
InChIKeyAUTUDPBMJAOGQU-IEBWSBKVSA-N
XLogP4.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 95287990
(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-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2476790
N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 5004889
2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 60609523
(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
(4aS,9bR)-N-(3-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbothioamide
CID 6557529
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 4145245
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559

Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The IUPAC name of (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (CID 7860450) is (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.
What is the SMILES notation for (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The canonical SMILES for (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The InChIKey is AUTUDPBMJAOGQU-IEBWSBKVSA-N. 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)/t17-,19-/m1/s1.
What are the key properties of (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide has a molecular weight of 389.42 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is sourced from PubChem (CID 7860450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).