3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine

C₃₅H₃₂Cl₂N₈O₄ — CID 157312611

About 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine

3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine (PubChem CID 157312611) has the molecular formula C₃₅H₃₂Cl₂N₈O₄ and a molecular weight of 699.60 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine
• PubChem CID: 157312611
• Molecular Formula: C₃₅H₃₂Cl₂N₈O₄
• Molecular Weight: 699.60 g/mol
• Exact Mass: 698.19
• IUPAC Name: 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine
• SMILES: COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2C.COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3n1C)cn2C
• InChI: InChI=1S/C18H17ClN4O2.C17H15ClN4O2/c1-22-9-11(16-14(22)8-15(24-3)18(21-16)25-4)13-7-10-12(19)5-6-20-17(10)23(13)2;1-22-8-10(12-6-9-11(18)4-5-19-16(9)20-12)15-13(22)7-14(23-2)17(21-15)24-3/h5-9H,1-4H3;4-8H,1-3H3,(H,19,20)
• InChIKey: BDFHRFLVYMORIC-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 119.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.60
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine?

The IUPAC name of 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine (CID 157312611) is 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine.

What is the SMILES notation for 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine?

The canonical SMILES for 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine is COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3[nH]1)cn2C.COc1cc2c(nc1OC)c(-c1cc3c(Cl)ccnc3n1C)cn2C.

What is the InChIKey of 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine?

The InChIKey is BDFHRFLVYMORIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2.C17H15ClN4O2/c1-22-9-11(16-14(22)8-15(24-3)18(21-16)25-4)13-7-10-12(19)5-6-20-17(10)23(13)2;1-22-8-10(12-6-9-11(18)4-5-19-16(9)20-12)15-13(22)7-14(23-2)17(21-15)24-3/h5-9H,1-4H3;4-8H,1-3H3,(H,19,20).

What are the key properties of 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine?

3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine has a molecular weight of 699.60 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 157312611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157312611 — identifiers, structure, computed properties (public domain)

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