1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole

C22H26N2O4S — CID 11524473

IUPAC1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-23-12-6-7-17(23)13-16-15-24(20-9-5-4-8-19(16)20)29(25,26)18-10-11-21(27-2)22(14-18)28-3/h4-5,8-11,14-15,17H,6-7,12-13H2,1-3H3/t17-/m0/s1
InChIKeyJXWPDTWEQZUZDW-KRWDZBQOSA-N
MW414.53 g/mol
LogP3.53
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole

1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole (PubChem CID 11524473) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole
PubChem CID11524473
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1OC
InChIInChI=1S/C22H26N2O4S/c1-23-12-6-7-17(23)13-16-15-24(20-9-5-4-8-19(16)20)29(25,26)18-10-11-21(27-2)22(14-18)28-3/h4-5,8-11,14-15,17H,6-7,12-13H2,1-3H3/t17-/m0/s1
InChIKeyJXWPDTWEQZUZDW-KRWDZBQOSA-N
XLogP3.53
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

MS-245
CID 6918542
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56663077
3-(4-Chloro-1-methyl-2,5-dihydropyrrol-3-yl)-1-(4-fluorophenyl)sulfonyl-5-methoxyindole
CID 56666540
1-(Benzenesulfonyl)-3-(4-chloro-1-ethyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56666541
1-(Benzenesulfonyl)-3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxyindole
CID 56683432
5-Methoxy-3-(1-methylpyrrolidin-3-yl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 56683496
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
Substituted phenylsulfonyltryptamine, 11l
CID 23655467
4-[3-(2-Diethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 10250472
4-methoxy-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11211722
N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 11453792
4-[3-(2-Dimethylamino-ethyl)-5-methoxy-indole-1-sulfonyl]-phenylamine
CID 23844114

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole (CID 11524473) is 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole is COc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
The InChIKey is JXWPDTWEQZUZDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-23-12-6-7-17(23)13-16-15-24(20-9-5-4-8-19(16)20)29(25,26)18-10-11-21(27-2)22(14-18)28-3/h4-5,8-11,14-15,17H,6-7,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole?
1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole has a molecular weight of 414.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole is sourced from PubChem (CID 11524473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).