methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate

C29H35FN4O4 — CID 147916193

About methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate

methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate (PubChem CID 147916193) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 147916193
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
• InChI: InChI=1S/C29H35FN4O4/c1-37-29(36)21-7-11-24(12-8-21)34-25-18-27(38-16-15-33-13-3-2-4-14-33)31-19-22(25)17-26(34)32-28(35)20-5-9-23(30)10-6-20/h5-6,9-10,18-19,21,24H,2-4,7-8,11-17H2,1H3/b32-26+
• InChIKey: IHCLXUHWRLDQPK-HMZBKAONSA-N
• XLogP: 4.42
• TPSA: 84.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate (CID 147916193) is methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.

What is the InChIKey of methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is IHCLXUHWRLDQPK-HMZBKAONSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-37-29(36)21-7-11-24(12-8-21)34-25-18-27(38-16-15-33-13-3-2-4-14-33)31-19-22(25)17-26(34)32-28(35)20-5-9-23(30)10-6-20/h5-6,9-10,18-19,21,24H,2-4,7-8,11-17H2,1H3/b32-26+.

What are the key properties of methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?

methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 147916193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).