(4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

C20H23F3N4O — CID 21056623

IUPAC(4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@@H]1CCNC[C@H]21
InChIInChI=1S/C20H23F3N4O/c1-3-28-19-16(5-4-7-25-19)26-12-9-13-14-11-24-8-6-17(14)27(2)18(13)15(10-12)20(21,22)23/h4-5,7,9-10,14,17,24,26H,3,6,8,11H2,1-2H3/t14-,17-/m1/s1
InChIKeyVWUMSWJLXQEIFY-RHSMWYFYSA-N
MW392.43 g/mol
LogP4.14
Rot. Bonds4

About (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine

(4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (PubChem CID 21056623) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.

Molecular Properties

Compound Name(4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
PubChem CID21056623
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name(4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine
SMILESCCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@@H]1CCNC[C@H]21
InChIInChI=1S/C20H23F3N4O/c1-3-28-19-16(5-4-7-25-19)26-12-9-13-14-11-24-8-6-17(14)27(2)18(13)15(10-12)20(21,22)23/h4-5,7,9-10,14,17,24,26H,3,6,8,11H2,1-2H3/t14-,17-/m1/s1
InChIKeyVWUMSWJLXQEIFY-RHSMWYFYSA-N
XLogP4.14
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The IUPAC name of (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine (CID 21056623) is (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine.
What is the SMILES notation for (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The canonical SMILES for (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is CCOc1ncccc1Nc1cc2c(c(C(F)(F)F)c1)N(C)[C@@H]1CCNC[C@H]21.
What is the InChIKey of (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
The InChIKey is VWUMSWJLXQEIFY-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-3-28-19-16(5-4-7-25-19)26-12-9-13-14-11-24-8-6-17(14)27(2)18(13)15(10-12)20(21,22)23/h4-5,7,9-10,14,17,24,26H,3,6,8,11H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine?
(4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine has a molecular weight of 392.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-N-(2-ethoxy-3-pyridinyl)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-8-amine is sourced from PubChem (CID 21056623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).