6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole

C22H20BrN3O2S — CID 58790961

IUPAC6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole
SMILESO=S(=O)(Cc1ccc2[nH]c3ncc(Br)c(N4CCCC4)c3c2c1)c1ccccc1
InChIInChI=1S/C22H20BrN3O2S/c23-18-13-24-22-20(21(18)26-10-4-5-11-26)17-12-15(8-9-19(17)25-22)14-29(27,28)16-6-2-1-3-7-16/h1-3,6-9,12-13H,4-5,10-11,14H2,(H,24,25)
InChIKeyYUNGQXQTGMAREE-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.05
Rot. Bonds4

About 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole

6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole (PubChem CID 58790961) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole
PubChem CID58790961
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole
SMILESO=S(=O)(Cc1ccc2[nH]c3ncc(Br)c(N4CCCC4)c3c2c1)c1ccccc1
InChIInChI=1S/C22H20BrN3O2S/c23-18-13-24-22-20(21(18)26-10-4-5-11-26)17-12-15(8-9-19(17)25-22)14-29(27,28)16-6-2-1-3-7-16/h1-3,6-9,12-13H,4-5,10-11,14H2,(H,24,25)
InChIKeyYUNGQXQTGMAREE-UHFFFAOYSA-N
XLogP5.05
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole?
The IUPAC name of 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole (CID 58790961) is 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole?
The canonical SMILES for 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole is O=S(=O)(Cc1ccc2[nH]c3ncc(Br)c(N4CCCC4)c3c2c1)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole?
The InChIKey is YUNGQXQTGMAREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c23-18-13-24-22-20(21(18)26-10-4-5-11-26)17-12-15(8-9-19(17)25-22)14-29(27,28)16-6-2-1-3-7-16/h1-3,6-9,12-13H,4-5,10-11,14H2,(H,24,25).
What are the key properties of 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole?
6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole has a molecular weight of 470.39 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-3-bromo-4-pyrrolidin-1-yl-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 58790961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).