(6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C21H24F3N3O — CID 165360217

IUPAC(6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cc(C(F)(F)F)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H24F3N3O/c1-4-27(5-2)20(28)13-6-15-16-8-14(21(22,23)24)9-17-19(16)12(10-25-17)7-18(15)26(3)11-13/h6,8-10,13,18,25H,4-5,7,11H2,1-3H3/t13-,18-/m1/s1
InChIKeyPIODRDXFLKSEFU-FZKQIMNGSA-N
MW391.44 g/mol
LogP3.92
Rot. Bonds3

About (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 165360217) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID165360217
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name(6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3cc(C(F)(F)F)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C21H24F3N3O/c1-4-27(5-2)20(28)13-6-15-16-8-14(21(22,23)24)9-17-19(16)12(10-25-17)7-18(15)26(3)11-13/h6,8-10,13,18,25H,4-5,7,11H2,1-3H3/t13-,18-/m1/s1
InChIKeyPIODRDXFLKSEFU-FZKQIMNGSA-N
XLogP3.92
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 165360217) is (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3cc(C(F)(F)F)cc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is PIODRDXFLKSEFU-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-4-27(5-2)20(28)13-6-15-16-8-14(21(22,23)24)9-17-19(16)12(10-25-17)7-18(15)26(3)11-13/h6,8-10,13,18,25H,4-5,7,11H2,1-3H3/t13-,18-/m1/s1.
What are the key properties of (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 165360217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).