3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole

C28H19BrN2O2S2 — CID 58790759

IUPAC3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole
SMILESO=S(=O)(Cc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccccc4)c3c2c1)c1cccs1
InChIInChI=1S/C28H19BrN2O2S2/c29-21-11-9-19(10-12-21)23-16-30-28-27(26(23)20-5-2-1-3-6-20)22-15-18(8-13-24(22)31-28)17-35(32,33)25-7-4-14-34-25/h1-16H,17H2,(H,30,31)
InChIKeyCAYSYMAIDRIBCD-UHFFFAOYSA-N
MW559.51 g/mol
LogP7.85
Rot. Bonds5

About 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole

3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole (PubChem CID 58790759) has the molecular formula C28H19BrN2O2S2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole
PubChem CID58790759
Molecular FormulaC28H19BrN2O2S2
Molecular Weight559.51 g/mol
Exact Mass558.01
IUPAC Name3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole
SMILESO=S(=O)(Cc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccccc4)c3c2c1)c1cccs1
InChIInChI=1S/C28H19BrN2O2S2/c29-21-11-9-19(10-12-21)23-16-30-28-27(26(23)20-5-2-1-3-6-20)22-15-18(8-13-24(22)31-28)17-35(32,33)25-7-4-14-34-25/h1-16H,17H2,(H,30,31)
InChIKeyCAYSYMAIDRIBCD-UHFFFAOYSA-N
XLogP7.85
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole (CID 58790759) is 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole is O=S(=O)(Cc1ccc2[nH]c3ncc(-c4ccc(Br)cc4)c(-c4ccccc4)c3c2c1)c1cccs1.
What is the InChIKey of 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole?
The InChIKey is CAYSYMAIDRIBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN2O2S2/c29-21-11-9-19(10-12-21)23-16-30-28-27(26(23)20-5-2-1-3-6-20)22-15-18(8-13-24(22)31-28)17-35(32,33)25-7-4-14-34-25/h1-16H,17H2,(H,30,31).
What are the key properties of 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole?
3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole has a molecular weight of 559.51 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-phenyl-6-(thiophen-2-ylsulfonylmethyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 58790759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).