3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine

C26H28N4O4S — CID 177374385

IUPAC3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)cc23)cc1OC
InChIInChI=1S/C26H28N4O4S/c1-29-10-12-30(13-11-29)35(31,32)21-7-4-18(5-8-21)20-14-22-23(17-28-26(22)27-16-20)19-6-9-24(33-2)25(15-19)34-3/h4-9,14-17H,10-13H2,1-3H3,(H,27,28)
InChIKeyJDXFSZZPGMJAEG-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.85
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine

3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 177374385) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID177374385
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)cc23)cc1OC
InChIInChI=1S/C26H28N4O4S/c1-29-10-12-30(13-11-29)35(31,32)21-7-4-18(5-8-21)20-14-22-23(17-28-26(22)27-16-20)19-6-9-24(33-2)25(15-19)34-3/h4-9,14-17H,10-13H2,1-3H3,(H,27,28)
InChIKeyJDXFSZZPGMJAEG-UHFFFAOYSA-N
XLogP3.85
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine (CID 177374385) is 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)cc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JDXFSZZPGMJAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-29-10-12-30(13-11-29)35(31,32)21-7-4-18(5-8-21)20-14-22-23(17-28-26(22)27-16-20)19-6-9-24(33-2)25(15-19)34-3/h4-9,14-17H,10-13H2,1-3H3,(H,27,28).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 492.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 177374385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).