4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid

C36H35N3O8 — CID 165062820

About 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid

4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid (PubChem CID 165062820) has the molecular formula C36H35N3O8 and a molecular weight of 637.69 g/mol. Its IUPAC name is 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid
• PubChem CID: 165062820
• Molecular Formula: C36H35N3O8
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.24
• IUPAC Name: 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid
• SMILES: CC(C)(C)OC(=O)n1c(-c2ccc(-c3ccc(CCCOCCOc4ccc(C(=O)O)c(C(=O)O)c4)nc3)cc2)cc2ccncc21
• InChI: InChI=1S/C36H35N3O8/c1-36(2,3)47-35(44)39-31(19-25-14-15-37-22-32(25)39)24-8-6-23(7-9-24)26-10-11-27(38-21-26)5-4-16-45-17-18-46-28-12-13-29(33(40)41)30(20-28)34(42)43/h6-15,19-22H,4-5,16-18H2,1-3H3,(H,40,41)(H,42,43)
• InChIKey: QHENKLITANDWNO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 150.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid?

The IUPAC name of 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid (CID 165062820) is 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid.

What is the SMILES notation for 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid?

The canonical SMILES for 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid is CC(C)(C)OC(=O)n1c(-c2ccc(-c3ccc(CCCOCCOc4ccc(C(=O)O)c(C(=O)O)c4)nc3)cc2)cc2ccncc21.

What is the InChIKey of 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid?

The InChIKey is QHENKLITANDWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O8/c1-36(2,3)47-35(44)39-31(19-25-14-15-37-22-32(25)39)24-8-6-23(7-9-24)26-10-11-27(38-21-26)5-4-16-45-17-18-46-28-12-13-29(33(40)41)30(20-28)34(42)43/h6-15,19-22H,4-5,16-18H2,1-3H3,(H,40,41)(H,42,43).

What are the key properties of 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid?

4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid has a molecular weight of 637.69 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]phenyl]-2-pyridinyl]propoxy]ethoxy]phthalic acid is sourced from PubChem (CID 165062820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).