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

C21H22F3N3O — CID 60609523

IUPAC2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O/c1-13-7-8-18-14(11-13)15-12-26(2)10-9-19(15)27(18)20(28)25-17-6-4-3-5-16(17)21(22,23)24/h3-8,11,15,19H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyMURFTSJAHFKRGQ-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.85
Rot. Bonds1

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

2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (PubChem CID 60609523) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.

Molecular Properties

Compound Name2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
PubChem CID60609523
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3N3O/c1-13-7-8-18-14(11-13)15-12-26(2)10-9-19(15)27(18)20(28)25-17-6-4-3-5-16(17)21(22,23)24/h3-8,11,15,19H,9-10,12H2,1-2H3,(H,25,28)
InChIKeyMURFTSJAHFKRGQ-UHFFFAOYSA-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

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

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Related Compounds

(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 7860450
(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 95287990
N-(4-fluorophenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 5004889
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 97204297
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
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
(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
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 8762640
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The IUPAC name of 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide (CID 60609523) is 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide.
What is the SMILES notation for 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The canonical SMILES for 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
The InChIKey is MURFTSJAHFKRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-13-7-8-18-14(11-13)15-12-26(2)10-9-19(15)27(18)20(28)25-17-6-4-3-5-16(17)21(22,23)24/h3-8,11,15,19H,9-10,12H2,1-2H3,(H,25,28).
What are the key properties of 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide?
2,8-dimethyl-N-[2-(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 2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide is sourced from PubChem (CID 60609523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).