1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone

C24H26N2O3S — CID 11189397

IUPAC1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1
InChIKeyMDVODIFOKYRNHD-ZISLFAKRSA-N
MW422.55 g/mol
LogP4.38
Rot. Bonds5

About 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone

1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone (PubChem CID 11189397) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone
PubChem CID11189397
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1
InChIKeyMDVODIFOKYRNHD-ZISLFAKRSA-N
XLogP4.38
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Eletriptan
CID 77993
Eletriptan Hydrobromide
CID 656631
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 156850
1-(4-(methylsulfonyl)phenyl)-1H-indole
CID 11958319
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 9924959
1-(4-Iodo-benzenesulfonyl)-3-(1-methyl-pyrrolidin-3-yl)-1H-indole
CID 10115854
(R)-3-(1-methyl-2-pyrrolidinylmethyl)-1-phenylsulfonylindole
CID 11624561
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole;oxalic acid
CID 44397256
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1-oxo-1,2-thiazol-3-one
CID 155531183
5-[1-(Benzenesulfonyl)indol-3-yl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
CID 155533590
(Z)-5-((1-methyl-1H-indol-3-yl)methylene)-3-phenylthiazolidine-2,4-dione
CID 2020179
3-((4-Fluorobenzyl)sulfonyl)-1-methyl-1H-indole
CID 2157568

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone?
The IUPAC name of 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone (CID 11189397) is 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone is CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(/C=C/S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone?
The InChIKey is MDVODIFOKYRNHD-ZISLFAKRSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-18(27)26-17-20(16-21-7-6-13-25(21)2)23-15-19(10-11-24(23)26)12-14-30(28,29)22-8-4-3-5-9-22/h3-5,8-12,14-15,17,21H,6-7,13,16H2,1-2H3/b14-12+/t21-/m1/s1.
What are the key properties of 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone?
1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone has a molecular weight of 422.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(benzenesulfonyl)ethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-1-yl]ethanone is sourced from PubChem (CID 11189397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).