3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine

C31H34ClFN6O4S — CID 67996958

About 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine

3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine (PubChem CID 67996958) has the molecular formula C31H34ClFN6O4S and a molecular weight of 641.17 g/mol. Its IUPAC name is 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine
• PubChem CID: 67996958
• Molecular Formula: C31H34ClFN6O4S
• Molecular Weight: 641.17 g/mol
• Exact Mass: 640.20
• IUPAC Name: 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine
• SMILES: COc1cc2c(nc1OC)c(-c1[nH]c3ncc(F)c(Cl)c3c1S(=O)(=O)c1ccc(C)cc1)cn2CCCN1CCN(C)CC1
• InChI: InChI=1S/C31H34ClFN6O4S/c1-19-6-8-20(9-7-19)44(40,41)29-25-26(32)22(33)17-34-30(25)35-28(29)21-18-39(11-5-10-38-14-12-37(2)13-15-38)23-16-24(42-3)31(43-4)36-27(21)23/h6-9,16-18H,5,10-15H2,1-4H3,(H,34,35)
• InChIKey: GBYKNZKSXXCDIL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 105.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.17
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine?

The IUPAC name of 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine (CID 67996958) is 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine.

What is the SMILES notation for 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine?

The canonical SMILES for 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine is COc1cc2c(nc1OC)c(-c1[nH]c3ncc(F)c(Cl)c3c1S(=O)(=O)c1ccc(C)cc1)cn2CCCN1CCN(C)CC1.

What is the InChIKey of 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine?

The InChIKey is GBYKNZKSXXCDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O4S/c1-19-6-8-20(9-7-19)44(40,41)29-25-26(32)22(33)17-34-30(25)35-28(29)21-18-39(11-5-10-38-14-12-37(2)13-15-38)23-16-24(42-3)31(43-4)36-27(21)23/h6-9,16-18H,5,10-15H2,1-4H3,(H,34,35).

What are the key properties of 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine?

3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine has a molecular weight of 641.17 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-5-fluoro-3-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl]-5,6-dimethoxy-1-[3-(4-methylpiperazin-1-yl)propyl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 67996958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).