5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole

C23H26N2O2S — CID 67692093

IUPAC5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)/C=C/c2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1
InChIInChI=1S/C23H26N2O2S/c1-17-5-8-21(9-6-17)28(26,27)13-11-18-7-10-23-22(14-18)19(16-24-23)15-20-4-3-12-25(20)2/h5-11,13-14,16,20,24H,3-4,12,15H2,1-2H3/b13-11+/t20-/m1/s1
InChIKeyMPYVETVFUCSFDW-VSFZPWCASA-N
MW394.54 g/mol
LogP4.56
Rot. Bonds5

About 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole

5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole (PubChem CID 67692093) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole.

Molecular Properties

Compound Name5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
PubChem CID67692093
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
SMILESCc1ccc(S(=O)(=O)/C=C/c2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1
InChIInChI=1S/C23H26N2O2S/c1-17-5-8-21(9-6-17)28(26,27)13-11-18-7-10-23-22(14-18)19(16-24-23)15-20-4-3-12-25(20)2/h5-11,13-14,16,20,24H,3-4,12,15H2,1-2H3/b13-11+/t20-/m1/s1
InChIKeyMPYVETVFUCSFDW-VSFZPWCASA-N
XLogP4.56
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-methylphenyl)sulfonylethenyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 67692097
ethenylsulfonylbenzene;3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-[(E)-3-phenylprop-1-enyl]-1H-indole
CID 91530661
5-ethenyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 10220397
N-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole-5-sulfonamide
CID 163863896
1-[(E)-3-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]prop-2-enyl]cyclopentan-1-ol
CID 22870304
5-bromo-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 15521562
N-[3-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]prop-2-enyl]benzamide
CID 57122528
3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-amine
CID 59715791
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
5-(2-ethylsulfonylethyl)-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 19970230
2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]ethanesulfonamide
CID 15840027
3,4-dichloro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11419238

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
The IUPAC name of 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole (CID 67692093) is 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole.
What is the SMILES notation for 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
The canonical SMILES for 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole is Cc1ccc(S(=O)(=O)/C=C/c2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1.
What is the InChIKey of 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
The InChIKey is MPYVETVFUCSFDW-VSFZPWCASA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-17-5-8-21(9-6-17)28(26,27)13-11-18-7-10-23-22(14-18)19(16-24-23)15-20-4-3-12-25(20)2/h5-11,13-14,16,20,24H,3-4,12,15H2,1-2H3/b13-11+/t20-/m1/s1.
What are the key properties of 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole has a molecular weight of 394.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-methylphenyl)sulfonylethenyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 67692093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).