2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole

C20H22N2O2S — CID 59428343

IUPAC2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole
SMILESCc1cc2cc(S(=O)(=O)c3ccc(C4CCNC4)c(C)c3)ccc2[nH]1
InChIInChI=1S/C20H22N2O2S/c1-13-9-17(3-5-19(13)15-7-8-21-12-15)25(23,24)18-4-6-20-16(11-18)10-14(2)22-20/h3-6,9-11,15,21-22H,7-8,12H2,1-2H3
InChIKeyNABBXOFRMRGSDV-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.69
Rot. Bonds3

About 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole

2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole (PubChem CID 59428343) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole.

Molecular Properties

Compound Name2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole
PubChem CID59428343
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole
SMILESCc1cc2cc(S(=O)(=O)c3ccc(C4CCNC4)c(C)c3)ccc2[nH]1
InChIInChI=1S/C20H22N2O2S/c1-13-9-17(3-5-19(13)15-7-8-21-12-15)25(23,24)18-4-6-20-16(11-18)10-14(2)22-20/h3-6,9-11,15,21-22H,7-8,12H2,1-2H3
InChIKeyNABBXOFRMRGSDV-UHFFFAOYSA-N
XLogP3.69
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Eletriptan
CID 77993
Eletriptan Hydrobromide
CID 656631
N-(2-(3-Indolyl)ethyl)-P-toluenesulfonamide
CID 2737722
5-[2-(benzenesulfonyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 156850
N-[2-(1H-Indol-3-yl)-ethyl]4-pentyl-benzenesulfonamide
CID 3775371
N-[2-(1H-indol-3-yl)ethyl]-4-(2-methylphenyl)benzene-1-sulfonamide
CID 24825381
N-[3-(1H-indol-3-yl)propyl]-4-pentylbenzene-1-sulfonamide
CID 24825393
N-[4-(1H-indol-3-yl)butyl]-4-pentylbenzene-1-sulfonamide
CID 24825394
4-pentyl-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]benzene-1-sulfonamide
CID 24825402
N-{2-[2-(3-methylphenyl)-1H-indol-3-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825403
3-(phenylsulfonyl)-1H-indole, 18a
CID 24861136
3-(phenylsulfonyl)-1H-indole, 18c
CID 24861188

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole?
The IUPAC name of 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole (CID 59428343) is 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole.
What is the SMILES notation for 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole?
The canonical SMILES for 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole is Cc1cc2cc(S(=O)(=O)c3ccc(C4CCNC4)c(C)c3)ccc2[nH]1.
What is the InChIKey of 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole?
The InChIKey is NABBXOFRMRGSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-13-9-17(3-5-19(13)15-7-8-21-12-15)25(23,24)18-4-6-20-16(11-18)10-14(2)22-20/h3-6,9-11,15,21-22H,7-8,12H2,1-2H3.
What are the key properties of 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole?
2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole has a molecular weight of 354.48 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-methyl-4-pyrrolidin-3-ylphenyl)sulfonyl-1H-indole is sourced from PubChem (CID 59428343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).