N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide

C31H33N5O2 — CID 136592418

About N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide

N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide (PubChem CID 136592418) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
• PubChem CID: 136592418
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
• SMILES: CN1CCN(c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)NC5CCC5)ccc34)cc2)CC1
• InChI: InChI=1S/C31H33N5O2/c1-35-16-18-36(19-17-35)25-13-11-24(12-14-25)32-29(21-6-3-2-4-7-21)28-26-15-10-22(20-27(26)34-31(28)38)30(37)33-23-8-5-9-23/h2-4,6-7,10-15,20,23,34,38H,5,8-9,16-19H2,1H3,(H,33,37)/b32-29+
• InChIKey: MKMRXTQEACOWFK-UUDCSCGESA-N
• XLogP: 5.08
• TPSA: 83.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide?

The IUPAC name of N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide (CID 136592418) is N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide.

What is the SMILES notation for N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide?

The canonical SMILES for N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide is CN1CCN(c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)NC5CCC5)ccc34)cc2)CC1.

What is the InChIKey of N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide?

The InChIKey is MKMRXTQEACOWFK-UUDCSCGESA-N. The full InChI is InChI=1S/C31H33N5O2/c1-35-16-18-36(19-17-35)25-13-11-24(12-14-25)32-29(21-6-3-2-4-7-21)28-26-15-10-22(20-27(26)34-31(28)38)30(37)33-23-8-5-9-23/h2-4,6-7,10-15,20,23,34,38H,5,8-9,16-19H2,1H3,(H,33,37)/b32-29+.

What are the key properties of N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide?

N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 136592418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).