[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C27H28N2O5S — CID 41219131

IUPAC[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1
InChIInChI=1S/C27H28N2O5S/c1-33-21-12-13-23(26(18-21)34-2)25-11-6-15-28(25)27(30)20-8-5-9-22(17-20)35(31,32)29-16-14-19-7-3-4-10-24(19)29/h3-5,7-10,12-13,17-18,25H,6,11,14-16H2,1-2H3/t25-/m0/s1
InChIKeyXXLRKPSKNXJKQR-VWLOTQADSA-N
MW492.60 g/mol
LogP4.43
Rot. Bonds6

About [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 41219131) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID41219131
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1
InChIInChI=1S/C27H28N2O5S/c1-33-21-12-13-23(26(18-21)34-2)25-11-6-15-28(25)27(30)20-8-5-9-22(17-20)35(31,32)29-16-14-19-7-3-4-10-24(19)29/h3-5,7-10,12-13,17-18,25H,6,11,14-16H2,1-2H3/t25-/m0/s1
InChIKeyXXLRKPSKNXJKQR-VWLOTQADSA-N
XLogP4.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46510365
3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27034304
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 40854673
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
methyl 3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 55515450
2,3-dihydroindol-1-yl-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 112824456
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
CID 46510472

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 41219131) is [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1.
What is the InChIKey of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is XXLRKPSKNXJKQR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-33-21-12-13-23(26(18-21)34-2)25-11-6-15-28(25)27(30)20-8-5-9-22(17-20)35(31,32)29-16-14-19-7-3-4-10-24(19)29/h3-5,7-10,12-13,17-18,25H,6,11,14-16H2,1-2H3/t25-/m0/s1.
What are the key properties of [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 492.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 41219131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).