1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole

C20H21ClN2O2S — CID 18694410

IUPAC1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole
SMILESCC(c1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12)C1CCCN1
InChIInChI=1S/C20H21ClN2O2S/c1-14(19-8-5-11-22-19)18-13-23(20-10-9-15(21)12-17(18)20)26(24,25)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19,22H,5,8,11H2,1H3
InChIKeyJHKIVFVUDUTBJD-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.39
Rot. Bonds4

About 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole

1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole (PubChem CID 18694410) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole
PubChem CID18694410
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole
SMILESCC(c1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12)C1CCCN1
InChIInChI=1S/C20H21ClN2O2S/c1-14(19-8-5-11-22-19)18-13-23(20-10-9-15(21)12-17(18)20)26(24,25)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19,22H,5,8,11H2,1H3
InChIKeyJHKIVFVUDUTBJD-UHFFFAOYSA-N
XLogP4.39
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole?
The IUPAC name of 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole (CID 18694410) is 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole is CC(c1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12)C1CCCN1.
What is the InChIKey of 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole?
The InChIKey is JHKIVFVUDUTBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-14(19-8-5-11-22-19)18-13-23(20-10-9-15(21)12-17(18)20)26(24,25)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-14,19,22H,5,8,11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole?
1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole has a molecular weight of 388.92 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-chloro-3-(1-pyrrolidin-2-ylethyl)indole is sourced from PubChem (CID 18694410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).