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

C21H24F3N3 — CID 142913554

IUPAC(4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine
SMILESCc1ccc(CNc2cc(C(F)(F)F)c3c(c2)[C@]2(C)CNCC[C@@H]2N3)cc1
InChIInChI=1S/C21H24F3N3/c1-13-3-5-14(6-4-13)11-26-15-9-16-19(17(10-15)21(22,23)24)27-18-7-8-25-12-20(16,18)2/h3-6,9-10,18,25-27H,7-8,11-12H2,1-2H3/t18-,20-/m0/s1
InChIKeyCZRYPMYAPWVSFX-ICSRJNTNSA-N
MW375.44 g/mol
LogP4.67
Rot. Bonds3

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

(4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 142913554) has the molecular formula C21H24F3N3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name(4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID142913554
Molecular FormulaC21H24F3N3
Molecular Weight375.44 g/mol
Exact Mass375.19
IUPAC Name(4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine
SMILESCc1ccc(CNc2cc(C(F)(F)F)c3c(c2)[C@]2(C)CNCC[C@@H]2N3)cc1
InChIInChI=1S/C21H24F3N3/c1-13-3-5-14(6-4-13)11-26-15-9-16-19(17(10-15)21(22,23)24)27-18-7-8-25-12-20(16,18)2/h3-6,9-10,18,25-27H,7-8,11-12H2,1-2H3/t18-,20-/m0/s1
InChIKeyCZRYPMYAPWVSFX-ICSRJNTNSA-N
XLogP4.67
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine?
The IUPAC name of (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine (CID 142913554) is (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine.
What is the SMILES notation for (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine?
The canonical SMILES for (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine is Cc1ccc(CNc2cc(C(F)(F)F)c3c(c2)[C@]2(C)CNCC[C@@H]2N3)cc1.
What is the InChIKey of (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is CZRYPMYAPWVSFX-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H24F3N3/c1-13-3-5-14(6-4-13)11-26-15-9-16-19(17(10-15)21(22,23)24)27-18-7-8-25-12-20(16,18)2/h3-6,9-10,18,25-27H,7-8,11-12H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine?
(4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 375.44 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-9b-methyl-N-[(4-methylphenyl)methyl]-6-(trifluoromethyl)-1,2,3,4,4a,5-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 142913554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).