(6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

C20H23F3N3O+ — CID 164763833

IUPAC(6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3c(F)c(F)cc4[nH]c(F)c(c34)C[C@@H]2[NH+](C)C1
InChIInChI=1S/C20H22F3N3O/c1-4-26(5-2)20(27)10-6-11-15(25(3)9-10)7-12-16-14(24-19(12)23)8-13(21)18(22)17(11)16/h6,8,10,15,24H,4-5,7,9H2,1-3H3/p+1/t10-,15+/m1/s1
InChIKeyFQGPHZLEGKTNPC-BMIGLBTASA-O
MW378.42 g/mol
LogP1.91
Rot. Bonds3

About (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide

(6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide (PubChem CID 164763833) has the molecular formula C20H23F3N3O+ and a molecular weight of 378.42 g/mol. Its IUPAC name is (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide.

Molecular Properties

Compound Name(6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
PubChem CID164763833
Molecular FormulaC20H23F3N3O+
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name(6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C=C2c3c(F)c(F)cc4[nH]c(F)c(c34)C[C@@H]2[NH+](C)C1
InChIInChI=1S/C20H22F3N3O/c1-4-26(5-2)20(27)10-6-11-15(25(3)9-10)7-12-16-14(24-19(12)23)8-13(21)18(22)17(11)16/h6,8,10,15,24H,4-5,7,9H2,1-3H3/p+1/t10-,15+/m1/s1
InChIKeyFQGPHZLEGKTNPC-BMIGLBTASA-O
XLogP1.91
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide with MolForge

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Related Compounds

(6aS)-N,N-diethyl-1,3,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
CID 164763817
(6aR,9R)-N,N-diethyl-1-fluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide
CID 164763866
CID 167513644
CID 167513644
(6aR,9R)-5-bromo-3-deuterio-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 177094387
(6aR,9R)-N,N-diethyl-7-methyl-2-(trifluoromethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 165360217
(6aR,9R)-5-fluoro-7-methyl-N-pentan-3-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091912
N-(cyclopropylmethyl)-N-ethyl-3,4,5-trifluorobenzamide
CID 63954344
N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 3981
(6aR,9R)-N,N-diethyl-2-methoxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 170213107
(6aR,9R)-N,N-diethyl-5-fluoro-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 170763714
(6aR,9R)-4-(3-aminopropyl)-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 22894553
tert-butyl 4-[(6aR,9R)-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-7-yl]butanoate
CID 172622460

Frequently Asked Questions

What is the IUPAC name of (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The IUPAC name of (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide (CID 164763833) is (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide.
What is the SMILES notation for (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The canonical SMILES for (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide is CCN(CC)C(=O)[C@@H]1C=C2c3c(F)c(F)cc4[nH]c(F)c(c34)C[C@@H]2[NH+](C)C1.
What is the InChIKey of (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
The InChIKey is FQGPHZLEGKTNPC-BMIGLBTASA-O. The full InChI is InChI=1S/C20H22F3N3O/c1-4-26(5-2)20(27)10-6-11-15(25(3)9-10)7-12-16-14(24-19(12)23)8-13(21)18(22)17(11)16/h6,8,10,15,24H,4-5,7,9H2,1-3H3/p+1/t10-,15+/m1/s1.
What are the key properties of (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide?
(6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9R)-N,N-diethyl-1,2,5-trifluoro-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-carboxamide is sourced from PubChem (CID 164763833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).