3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile

C20H19N3O4S — CID 95104222

IUPAC3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3cccc(C#N)c3)C1)C(=O)N2C
InChIInChI=1S/C20H19N3O4S/c1-22-18-7-6-15(27-2)11-17(18)20(19(22)24)8-9-23(13-20)28(25,26)16-5-3-4-14(10-16)12-21/h3-7,10-11H,8-9,13H2,1-2H3/t20-/m1/s1
InChIKeyLJDXCIUIRGQNJI-HXUWFJFHSA-N
MW397.46 g/mol
LogP1.88
Rot. Bonds3

About 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile

3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile (PubChem CID 95104222) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile
PubChem CID95104222
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile
SMILESCOc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3cccc(C#N)c3)C1)C(=O)N2C
InChIInChI=1S/C20H19N3O4S/c1-22-18-7-6-15(27-2)11-17(18)20(19(22)24)8-9-23(13-20)28(25,26)16-5-3-4-14(10-16)12-21/h3-7,10-11H,8-9,13H2,1-2H3/t20-/m1/s1
InChIKeyLJDXCIUIRGQNJI-HXUWFJFHSA-N
XLogP1.88
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-1-methyl-1'-(3-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177296
(3R)-1'-(4-chlorophenyl)sulfonyl-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104183
N-[4-[(3R)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylphenyl]acetamide
CID 95104191
(3S)-1'-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104210
(3R)-1'-(3-fluorophenyl)sulfonyl-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104009
3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)sulfonylbenzonitrile
CID 135087212
(3S)-1'-(3,5-dimethoxybenzoyl)-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104144
3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 94797843
1,1'-dimethyl-2-oxospiro[indole-3,4'-piperidine]-5-carbonitrile
CID 170119544
(3S)-5-methoxy-1'-(4-methoxyphenyl)sulfonylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103788
5-methoxy-1-methyl-1'-(2-phenoxyacetyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 53177255
(3S)-1'-(4-chlorophenyl)sulfonyl-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95103986

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile (CID 95104222) is 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile is COc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3cccc(C#N)c3)C1)C(=O)N2C.
What is the InChIKey of 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile?
The InChIKey is LJDXCIUIRGQNJI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-22-18-7-6-15(27-2)11-17(18)20(19(22)24)8-9-23(13-20)28(25,26)16-5-3-4-14(10-16)12-21/h3-7,10-11H,8-9,13H2,1-2H3/t20-/m1/s1.
What are the key properties of 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile?
3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile has a molecular weight of 397.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-5-methoxy-1-methyl-2-oxospiro[indole-3,3'-pyrrolidine]-1'-yl]sulfonylbenzonitrile is sourced from PubChem (CID 95104222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).