3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole

C20H22N2O2S — CID 24861249

IUPAC3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole
SMILESO=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCC3)c12
InChIInChI=1S/C20H22N2O2S/c23-25(24,17-8-2-1-3-9-17)19-15-21-18-10-6-7-16(20(18)19)11-14-22-12-4-5-13-22/h1-3,6-10,15,21H,4-5,11-14H2
InChIKeyGRBCPJNRLNFZRM-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.64
Rot. Bonds5

About 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole

3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole (PubChem CID 24861249) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole
PubChem CID24861249
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole
SMILESO=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCC3)c12
InChIInChI=1S/C20H22N2O2S/c23-25(24,17-8-2-1-3-9-17)19-15-21-18-10-6-7-16(20(18)19)11-14-22-12-4-5-13-22/h1-3,6-10,15,21H,4-5,11-14H2
InChIKeyGRBCPJNRLNFZRM-UHFFFAOYSA-N
XLogP3.64
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole?
The IUPAC name of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole (CID 24861249) is 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole?
The canonical SMILES for 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole is O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCC3)c12.
What is the InChIKey of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole?
The InChIKey is GRBCPJNRLNFZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-25(24,17-8-2-1-3-9-17)19-15-21-18-10-6-7-16(20(18)19)11-14-22-12-4-5-13-22/h1-3,6-10,15,21H,4-5,11-14H2.
What are the key properties of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole?
3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole has a molecular weight of 354.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethyl)-1H-indole is sourced from PubChem (CID 24861249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).