(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

C23H28F3N3O — CID 166091996

IUPAC(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCC(F)(F)F)C1
InChIInChI=1S/C23H28F3N3O/c1-3-16(4-2)28-22(30)15-10-18-17-6-5-7-19-21(17)14(12-27-19)11-20(18)29(13-15)9-8-23(24,25)26/h5-7,10,12,15-16,20,27H,3-4,8-9,11,13H2,1-2H3,(H,28,30)/t15-,20-/m1/s1
InChIKeyJWLYAEGSPCUMDF-FOIQADDNSA-N
MW419.49 g/mol
LogP4.66
Rot. Bonds6

About (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 166091996) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID166091996
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCC(F)(F)F)C1
InChIInChI=1S/C23H28F3N3O/c1-3-16(4-2)28-22(30)15-10-18-17-6-5-7-19-21(17)14(12-27-19)11-20(18)29(13-15)9-8-23(24,25)26/h5-7,10,12,15-16,20,27H,3-4,8-9,11,13H2,1-2H3,(H,28,30)/t15-,20-/m1/s1
InChIKeyJWLYAEGSPCUMDF-FOIQADDNSA-N
XLogP4.66
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Related Compounds

(6aS,9S)-N-[(2R)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 933785
(6aR,9R)-N-butan-2-yl-7-butyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091828
(6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydrochloride
CID 140541907
(6aR,9R)-N-[(2R)-butan-2-yl]-7-[2-(2-methoxyphenyl)ethyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091819
N-butyl-7-(2-fluoroethyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091847
cyclopropane;7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 171536907
(6aR,9R)-N-[(2R)-butan-2-yl]-7-[(2-methoxyphenyl)methyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166091745
(6aS,9R)-N-[(2R)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 1268326
(6aR,9R)-7-[5-[[(6aR,9R)-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-ethylamino]pentyl]-5-bromo-N,N-diethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172578056
(9R)-N,N-bis(2-fluoroethyl)-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172577939
(6aS,9S)-N-hydroxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 94654100
ethane;7-[2-(2-methoxyphenyl)ethyl]-N-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 172578080

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (CID 166091996) is (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is CCC(CC)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(CCC(F)(F)F)C1.
What is the InChIKey of (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is JWLYAEGSPCUMDF-FOIQADDNSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-3-16(4-2)28-22(30)15-10-18-17-6-5-7-19-21(17)14(12-27-19)11-20(18)29(13-15)9-8-23(24,25)26/h5-7,10,12,15-16,20,27H,3-4,8-9,11,13H2,1-2H3,(H,28,30)/t15-,20-/m1/s1.
What are the key properties of (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-N-pentan-3-yl-7-(3,3,3-trifluoropropyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 166091996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).