3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate

C38H29Cl2IN6O4 — CID 158174838

About 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate

3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate (PubChem CID 158174838) has the molecular formula C38H29Cl2IN6O4 and a molecular weight of 831.50 g/mol. Its IUPAC name is 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
• PubChem CID: 158174838
• Molecular Formula: C38H29Cl2IN6O4
• Molecular Weight: 831.50 g/mol
• Exact Mass: 830.07
• IUPAC Name: 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12.COc1ccc2c(n1)c(I)cn2Cc1ccc2ncc(Cl)cc2c1
• InChI: InChI=1S/C20H16ClN3O3.C18H13ClIN3O/c1-26-18-6-5-17-19(23-18)15(20(25)27-2)11-24(17)10-12-3-4-16-13(7-12)8-14(21)9-22-16;1-24-17-5-4-16-18(22-17)14(20)10-23(16)9-11-2-3-15-12(6-11)7-13(19)8-21-15/h3-9,11H,10H2,1-2H3;2-8,10H,9H2,1H3
• InChIKey: FXWNFVUECPNGBJ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 106.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.50
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?

The IUPAC name of 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate (CID 158174838) is 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate is COC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)c2ccc(OC)nc12.COc1ccc2c(n1)c(I)cn2Cc1ccc2ncc(Cl)cc2c1.

What is the InChIKey of 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?

The InChIKey is FXWNFVUECPNGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3.C18H13ClIN3O/c1-26-18-6-5-17-19(23-18)15(20(25)27-2)11-24(17)10-12-3-4-16-13(7-12)8-14(21)9-22-16;1-24-17-5-4-16-18(22-17)14(20)10-23(16)9-11-2-3-15-12(6-11)7-13(19)8-21-15/h3-9,11H,10H2,1-2H3;2-8,10H,9H2,1H3.

What are the key properties of 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate?

3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 831.50 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-[(3-iodo-5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]quinoline;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 158174838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).