tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C34H34ClN5O5 — CID 171482915

About tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 171482915) has the molecular formula C34H34ClN5O5 and a molecular weight of 628.13 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 171482915
• Molecular Formula: C34H34ClN5O5
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.22
• IUPAC Name: tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CCN4C(=O)c3nc4c(n3C)CCN(C(=O)OC(C)(C)C)C4)c2Cl)ccc1C=O
• InChI: InChI=1S/C34H34ClN5O5/c1-34(2,3)45-33(43)39-16-15-28-26(18-39)36-30(38(28)4)32(42)40-17-14-22-21(8-7-11-27(22)40)23-9-6-10-24(29(23)35)25-13-12-20(19-41)31(37-25)44-5/h6-13,19H,14-18H2,1-5H3
• InChIKey: NODAWSNOPVFYQC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 171482915) is tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COc1nc(-c2cccc(-c3cccc4c3CCN4C(=O)c3nc4c(n3C)CCN(C(=O)OC(C)(C)C)C4)c2Cl)ccc1C=O.

What is the InChIKey of tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is NODAWSNOPVFYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN5O5/c1-34(2,3)45-33(43)39-16-15-28-26(18-39)36-30(38(28)4)32(42)40-17-14-22-21(8-7-11-27(22)40)23-9-6-10-24(29(23)35)25-13-12-20(19-41)31(37-25)44-5/h6-13,19H,14-18H2,1-5H3.

What are the key properties of tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 628.13 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 171482915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).