1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one

C25H24F3N3O3S — CID 59259430

IUPAC1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4C)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H24F3N3O3S/c1-29-11-9-16(10-12-29)21-15-31(23-6-4-18(14-20(21)23)25(26,27)28)35(33,34)19-5-7-22-17(13-19)3-8-24(32)30(22)2/h4-7,9,13-15H,3,8,10-12H2,1-2H3
InChIKeyAFQTULCGPBABTE-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.53
Rot. Bonds3

About 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one

1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one (PubChem CID 59259430) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
PubChem CID59259430
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4C)c3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C25H24F3N3O3S/c1-29-11-9-16(10-12-29)21-15-31(23-6-4-18(14-20(21)23)25(26,27)28)35(33,34)19-5-7-22-17(13-19)3-8-24(32)30(22)2/h4-7,9,13-15H,3,8,10-12H2,1-2H3
InChIKeyAFQTULCGPBABTE-UHFFFAOYSA-N
XLogP4.53
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one (CID 59259430) is 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one is CN1CC=C(c2cn(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4C)c3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one?
The InChIKey is AFQTULCGPBABTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-29-11-9-16(10-12-29)21-15-31(23-6-4-18(14-20(21)23)25(26,27)28)35(33,34)19-5-7-22-17(13-19)3-8-24(32)30(22)2/h4-7,9,13-15H,3,8,10-12H2,1-2H3.
What are the key properties of 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one?
1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one has a molecular weight of 503.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 59259430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).