3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole

C19H19BrN2O2S — CID 10002140

IUPAC3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole
SMILESO=S(=O)(c1ccccc1)c1cn(CC2CCNC2)c2cc(Br)ccc12
InChIInChI=1S/C19H19BrN2O2S/c20-15-6-7-17-18(10-15)22(12-14-8-9-21-11-14)13-19(17)25(23,24)16-4-2-1-3-5-16/h1-7,10,13-14,21H,8-9,11-12H2
InChIKeyGFKYQNWCWYKWKI-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.85
Rot. Bonds4

About 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole

3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole (PubChem CID 10002140) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole
PubChem CID10002140
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole
SMILESO=S(=O)(c1ccccc1)c1cn(CC2CCNC2)c2cc(Br)ccc12
InChIInChI=1S/C19H19BrN2O2S/c20-15-6-7-17-18(10-15)22(12-14-8-9-21-11-14)13-19(17)25(23,24)16-4-2-1-3-5-16/h1-7,10,13-14,21H,8-9,11-12H2
InChIKeyGFKYQNWCWYKWKI-UHFFFAOYSA-N
XLogP3.85
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole?
The IUPAC name of 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole (CID 10002140) is 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole.
What is the SMILES notation for 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole?
The canonical SMILES for 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole is O=S(=O)(c1ccccc1)c1cn(CC2CCNC2)c2cc(Br)ccc12.
What is the InChIKey of 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole?
The InChIKey is GFKYQNWCWYKWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-15-6-7-17-18(10-15)22(12-14-8-9-21-11-14)13-19(17)25(23,24)16-4-2-1-3-5-16/h1-7,10,13-14,21H,8-9,11-12H2.
What are the key properties of 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole?
3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole has a molecular weight of 419.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-bromo-1-(pyrrolidin-3-ylmethyl)indole is sourced from PubChem (CID 10002140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).