1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one

C22H19F3N2O5S — CID 102473525

IUPAC1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one
SMILESCOc1cc(OC)c2c(c1)N(Cc1ccccc1)C(=O)C21C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C22H19F3N2O5S/c1-31-16-12-17-19(18(13-16)32-2)21(20(28)27(17)14-15-6-4-3-5-7-15)8-10-26(11-9-21)33(29,30)22(23,24)25/h3-13H,14H2,1-2H3
InChIKeyJTNCQVRQPWQYIY-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.68
Rot. Bonds5

About 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one

1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one (PubChem CID 102473525) has the molecular formula C22H19F3N2O5S and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one.

Molecular Properties

Compound Name1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one
PubChem CID102473525
Molecular FormulaC22H19F3N2O5S
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Name1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one
SMILESCOc1cc(OC)c2c(c1)N(Cc1ccccc1)C(=O)C21C=CN(S(=O)(=O)C(F)(F)F)C=C1
InChIInChI=1S/C22H19F3N2O5S/c1-31-16-12-17-19(18(13-16)32-2)21(20(28)27(17)14-15-6-4-3-5-7-15)8-10-26(11-9-21)33(29,30)22(23,24)25/h3-13H,14H2,1-2H3
InChIKeyJTNCQVRQPWQYIY-UHFFFAOYSA-N
XLogP3.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-6-propan-2-yl-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one
CID 102473528
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
(3S)-1-benzyl-3-hydroxy-6-methoxy-3-phenacylindol-2-one
CID 72697841
3-acetyl-1,3-dibenzyl-5-methoxyindol-2-one
CID 11014506
2-(1-benzyl-4-methoxy-3-methyl-2-oxoindol-3-yl)acetic acid
CID 175312070
(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878364
(E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal
CID 134941762
1-benzyl-3-methoxy-5-(trifluoromethyl)pyridin-2-one
CID 134090232
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1311083
(1R,2R,3S)-2-benzoyl-1'-benzyl-5'-chloro-3-(4-methoxyphenyl)spiro[cyclopropane-1,3'-indole]-2'-one
CID 135027515

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one?
The IUPAC name of 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one (CID 102473525) is 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one.
What is the SMILES notation for 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one?
The canonical SMILES for 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one is COc1cc(OC)c2c(c1)N(Cc1ccccc1)C(=O)C21C=CN(S(=O)(=O)C(F)(F)F)C=C1.
What is the InChIKey of 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one?
The InChIKey is JTNCQVRQPWQYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5S/c1-31-16-12-17-19(18(13-16)32-2)21(20(28)27(17)14-15-6-4-3-5-7-15)8-10-26(11-9-21)33(29,30)22(23,24)25/h3-13H,14H2,1-2H3.
What are the key properties of 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one?
1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one has a molecular weight of 480.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one is sourced from PubChem (CID 102473525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).