5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide

C34H31N5O4S — CID 90948884

About 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide

5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 90948884) has the molecular formula C34H31N5O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 90948884
• Molecular Formula: C34H31N5O4S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.21
• IUPAC Name: 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide
• SMILES: CC(=O)c1ccc(C(=O)Nc2ccc(C(=O)c3ccc4c(c3)C(/C=N/c3ccc(N5CCN(C)CC5)cc3)C(=O)N4)cc2)s1
• InChI: InChI=1S/C34H31N5O4S/c1-21(40)30-13-14-31(44-30)34(43)36-25-6-3-22(4-7-25)32(41)23-5-12-29-27(19-23)28(33(42)37-29)20-35-24-8-10-26(11-9-24)39-17-15-38(2)16-18-39/h3-14,19-20,28H,15-18H2,1-2H3,(H,36,43)(H,37,42)/b35-20+
• InChIKey: HMZIMWUBQPVEQO-JEPNHJGPSA-N
• XLogP: 5.62
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide (CID 90948884) is 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)Nc2ccc(C(=O)c3ccc4c(c3)C(/C=N/c3ccc(N5CCN(C)CC5)cc3)C(=O)N4)cc2)s1.

What is the InChIKey of 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide?

The InChIKey is HMZIMWUBQPVEQO-JEPNHJGPSA-N. The full InChI is InChI=1S/C34H31N5O4S/c1-21(40)30-13-14-31(44-30)34(43)36-25-6-3-22(4-7-25)32(41)23-5-12-29-27(19-23)28(33(42)37-29)20-35-24-8-10-26(11-9-24)39-17-15-38(2)16-18-39/h3-14,19-20,28H,15-18H2,1-2H3,(H,36,43)(H,37,42)/b35-20+.

What are the key properties of 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide?

5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 605.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[4-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-5-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 90948884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).