5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C23H18BrN3O2S — CID 70648475

IUPAC5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(C)c(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C23H18BrN3O2S/c1-14-3-6-19(7-4-14)30(28,29)27-15(2)22(20-12-18(24)13-26-23(20)27)17-5-8-21-16(11-17)9-10-25-21/h3-13,25H,1-2H3
InChIKeyPEZWJBNZGSSEGM-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.80
Rot. Bonds3

About 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 70648475) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID70648475
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC Name5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2c(C)c(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C23H18BrN3O2S/c1-14-3-6-19(7-4-14)30(28,29)27-15(2)22(20-12-18(24)13-26-23(20)27)17-5-8-21-16(11-17)9-10-25-21/h3-13,25H,1-2H3
InChIKeyPEZWJBNZGSSEGM-UHFFFAOYSA-N
XLogP5.80
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 70648475) is 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc4[nH]ccc4c3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is PEZWJBNZGSSEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c1-14-3-6-19(7-4-14)30(28,29)27-15(2)22(20-12-18(24)13-26-23(20)27)17-5-8-21-16(11-17)9-10-25-21/h3-13,25H,1-2H3.
What are the key properties of 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 480.39 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1H-indol-5-yl)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70648475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).