4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid

C29H38ClN5O4 — CID 121293237

About 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid

4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid (PubChem CID 121293237) has the molecular formula C29H38ClN5O4 and a molecular weight of 556.11 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid.

Molecular Properties

• Compound Name: 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid
• PubChem CID: 121293237
• Molecular Formula: C29H38ClN5O4
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.26
• IUPAC Name: 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid
• SMILES: COCCN1CCC(CNC(=O)N2CCC(c3cn(-c4ccc(Cl)cc4)c4cnccc34)CC2)CC1.O=CO
• InChI: InChI=1S/C28H36ClN5O2.CH2O2/c1-36-17-16-32-12-7-21(8-13-32)18-31-28(35)33-14-9-22(10-15-33)26-20-34(24-4-2-23(29)3-5-24)27-19-30-11-6-25(26)27;2-1-3/h2-6,11,19-22H,7-10,12-18H2,1H3,(H,31,35);1H,(H,2,3)
• InChIKey: KBEFWUGONBAXPL-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid?

The IUPAC name of 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid (CID 121293237) is 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid.

What is the SMILES notation for 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid?

The canonical SMILES for 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid is COCCN1CCC(CNC(=O)N2CCC(c3cn(-c4ccc(Cl)cc4)c4cnccc34)CC2)CC1.O=CO.

What is the InChIKey of 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid?

The InChIKey is KBEFWUGONBAXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O2.CH2O2/c1-36-17-16-32-12-7-21(8-13-32)18-31-28(35)33-14-9-22(10-15-33)26-20-34(24-4-2-23(29)3-5-24)27-19-30-11-6-25(26)27;2-1-3/h2-6,11,19-22H,7-10,12-18H2,1H3,(H,31,35);1H,(H,2,3).

What are the key properties of 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid?

4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid has a molecular weight of 556.11 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-chlorophenyl)pyrrolo[2,3-c]pyridin-3-yl]-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide;formic acid is sourced from PubChem (CID 121293237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).