methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

C34H34N4O5 — CID 158109701

About methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (PubChem CID 158109701) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• PubChem CID: 158109701
• Molecular Formula: C34H34N4O5
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.25
• IUPAC Name: methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
• SMILES: COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)COCCN4CCC(C#N)CC4)cc3)c3ccccc3)c2cc1C
• InChI: InChI=1S/C34H34N4O5/c1-22-18-28-29(19-27(22)34(41)42-2)37-33(40)31(28)32(25-6-4-3-5-7-25)36-26-10-8-24(9-11-26)30(39)21-43-17-16-38-14-12-23(20-35)13-15-38/h3-11,18-19,23,37,40H,12-17,21H2,1-2H3/b36-32+
• InChIKey: KIANWPIMMMOBBT-WIKZRCHHSA-N
• XLogP: 5.57
• TPSA: 128.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (CID 158109701) is methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)COCCN4CCC(C#N)CC4)cc3)c3ccccc3)c2cc1C.

What is the InChIKey of methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

The InChIKey is KIANWPIMMMOBBT-WIKZRCHHSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-22-18-28-29(19-27(22)34(41)42-2)37-33(40)31(28)32(25-6-4-3-5-7-25)36-26-10-8-24(9-11-26)30(39)21-43-17-16-38-14-12-23(20-35)13-15-38/h3-11,18-19,23,37,40H,12-17,21H2,1-2H3/b36-32+.

What are the key properties of methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?

methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[2-[2-(4-cyanopiperidin-1-yl)ethoxy]acetyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 158109701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).