[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

C21H20F4N2O — CID 97204297

IUPAC[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N2O/c1-12-3-6-18-14(9-12)15-11-26(2)8-7-19(15)27(18)20(28)13-4-5-17(22)16(10-13)21(23,24)25/h3-6,9-10,15,19H,7-8,11H2,1-2H3/t15-,19-/m0/s1
InChIKeyZFXHABJSDFWQQE-KXBFYZLASA-N
MW392.40 g/mol
LogP4.60
Rot. Bonds1

About [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 97204297) has the molecular formula C21H20F4N2O and a molecular weight of 392.40 g/mol. Its IUPAC name is [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID97204297
Molecular FormulaC21H20F4N2O
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F4N2O/c1-12-3-6-18-14(9-12)15-11-26(2)8-7-19(15)27(18)20(28)13-4-5-17(22)16(10-13)21(23,24)25/h3-6,9-10,15,19H,7-8,11H2,1-2H3/t15-,19-/m0/s1
InChIKeyZFXHABJSDFWQQE-KXBFYZLASA-N
XLogP4.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[(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
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
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
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 60609523
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114061
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122

Frequently Asked Questions

What is the IUPAC name of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(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) is [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZFXHABJSDFWQQE-KXBFYZLASA-N. The full InChI is InChI=1S/C21H20F4N2O/c1-12-3-6-18-14(9-12)15-11-26(2)8-7-19(15)27(18)20(28)13-4-5-17(22)16(10-13)21(23,24)25/h3-6,9-10,15,19H,7-8,11H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 392.40 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 97204297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).