methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C31H33N5O4 — CID 137003765

About methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 137003765) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 137003765
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C31H33N5O4/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39)/b32-28+
• InChIKey: RUHYPGMIXJYGFL-VEWQFJOQSA-N
• XLogP: 5.07
• TPSA: 110.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
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 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 137003765) is methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)NC4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is RUHYPGMIXJYGFL-VEWQFJOQSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-35-17-15-23(16-18-35)33-31(39)36(2)24-12-10-22(11-13-24)32-28(20-7-5-4-6-8-20)27-25-14-9-21(30(38)40-3)19-26(25)34-29(27)37/h4-14,19,23,34,37H,15-18H2,1-3H3,(H,33,39)/b32-28+.

What are the key properties of methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?

methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-hydroxy-3-[N-[4-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 137003765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).