(9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

C20H22F3N3O — CID 142913578

IUPAC(9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCOc1ccccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)C1CCNC[C@@H]21
InChIInChI=1S/C20H22F3N3O/c1-26-17-7-8-24-11-14(17)13-9-12(10-15(19(13)26)20(21,22)23)25-16-5-3-4-6-18(16)27-2/h3-6,9-10,14,17,24-25H,7-8,11H2,1-2H3/t14-,17?/m0/s1
InChIKeyZOSDLERMYNBDMJ-MBIQTGHCSA-N
MW377.41 g/mol
LogP4.35
Rot. Bonds3

About (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

(9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 142913578) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name(9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID142913578
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name(9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCOc1ccccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)C1CCNC[C@@H]21
InChIInChI=1S/C20H22F3N3O/c1-26-17-7-8-24-11-14(17)13-9-12(10-15(19(13)26)20(21,22)23)25-16-5-3-4-6-18(16)27-2/h3-6,9-10,14,17,24-25H,7-8,11H2,1-2H3/t14-,17?/m0/s1
InChIKeyZOSDLERMYNBDMJ-MBIQTGHCSA-N
XLogP4.35
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine with MolForge

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Related Compounds

(4aS)-8-(2-methoxyphenoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 69325344
(4aS,9bR)-N-(2,4-difluorophenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21056591
(4aS,9bR)-N-(6-chloro-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
CID 21056600
(4aR,9bS)-8-benzyl-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 21056683
methyl 5-[[(4aR,9bS)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-yl]amino]pyridine-3-carboxylate
CID 67183356
(4aS,9bR)-8-(cyclopropylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 58700358
(4aR,9bS)-8-(cyclopentylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 21056699
(4aS,9bR)-5-methyl-8-propyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 58700315
(4aR,9bS)-8-(3,3-dimethylbutoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 21056677
(4aS,9bR)-8-butoxy-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 58700368
(4aS,9bR)-8-(4-fluoro-2-methylanilino)-5-methyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole-6-carbonitrile
CID 58700361
(4aS)-8-(2-methoxyanilino)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole-6-carbonitrile
CID 69324802

Frequently Asked Questions

What is the IUPAC name of (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The IUPAC name of (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 142913578) is (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.
What is the SMILES notation for (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The canonical SMILES for (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is COc1ccccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)C1CCNC[C@@H]21.
What is the InChIKey of (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is ZOSDLERMYNBDMJ-MBIQTGHCSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-26-17-7-8-24-11-14(17)13-9-12(10-15(19(13)26)20(21,22)23)25-16-5-3-4-6-18(16)27-2/h3-6,9-10,14,17,24-25H,7-8,11H2,1-2H3/t14-,17?/m0/s1.
What are the key properties of (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 377.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-N-(2-methoxyphenyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 142913578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).