5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one

C23H28N2O5S — CID 92692889

IUPAC5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one
SMILESCOc1ccc(OC)c([C@H]2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)c1
InChIInChI=1S/C23H28N2O5S/c1-23(2)19-13-17(7-8-20(19)24(3)22(23)26)31(27,28)25-11-10-15(14-25)18-12-16(29-4)6-9-21(18)30-5/h6-9,12-13,15H,10-11,14H2,1-5H3/t15-/m0/s1
InChIKeyYMLZEQFVJDKCGZ-HNNXBMFYSA-N
MW444.55 g/mol
LogP3.14
Rot. Bonds5

About 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one

5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one (PubChem CID 92692889) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one.

Molecular Properties

Compound Name5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one
PubChem CID92692889
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one
SMILESCOc1ccc(OC)c([C@H]2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)c1
InChIInChI=1S/C23H28N2O5S/c1-23(2)19-13-17(7-8-20(19)24(3)22(23)26)31(27,28)25-11-10-15(14-25)18-12-16(29-4)6-9-21(18)30-5/h6-9,12-13,15H,10-11,14H2,1-5H3/t15-/m0/s1
InChIKeyYMLZEQFVJDKCGZ-HNNXBMFYSA-N
XLogP3.14
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,3-trimethyl-5-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylindol-2-one
CID 92692890
N-(3-methoxyphenyl)-1-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 22519264
(3S)-N-(3-methoxyphenyl)-1-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92681768
1,3,3-trimethyl-5-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]sulfonylindol-2-one
CID 20938186
1,3,3-trimethyl-5-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylindol-2-one
CID 22582612
1,3,3-trimethyl-5-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylindol-2-one
CID 22519310
N-(3,4-dimethylphenyl)-1-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 22519279
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
N-(4-chlorophenyl)-1-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylpiperidine-4-carboxamide
CID 22552128
(3S)-N-[(4-fluorophenyl)methyl]-1-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylpiperidine-3-carboxamide
CID 92505582
N-(3-methylphenyl)-1-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylpiperidine-4-carboxamide
CID 22519320
(3R)-1'-(4-chlorophenyl)sulfonyl-5-methoxy-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 95104183

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one?
The IUPAC name of 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one (CID 92692889) is 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one.
What is the SMILES notation for 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one?
The canonical SMILES for 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one is COc1ccc(OC)c([C@H]2CCN(S(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)C2)c1.
What is the InChIKey of 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one?
The InChIKey is YMLZEQFVJDKCGZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-23(2)19-13-17(7-8-20(19)24(3)22(23)26)31(27,28)25-11-10-15(14-25)18-12-16(29-4)6-9-21(18)30-5/h6-9,12-13,15H,10-11,14H2,1-5H3/t15-/m0/s1.
What are the key properties of 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one?
5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one has a molecular weight of 444.55 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-1,3,3-trimethylindol-2-one is sourced from PubChem (CID 92692889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).