N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide

C32H31N5O2S — CID 91176990

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

N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 91176990) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 91176990
• Molecular Formula: C32H31N5O2S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide
• SMILES: CN1CCN(c2ccc(/N=C/C3C(=O)Nc4ccc(Cc5ccc(NC(=O)c6cccs6)cc5)cc43)cc2)CC1
• InChI: InChI=1S/C32H31N5O2S/c1-36-14-16-37(17-15-36)26-11-9-24(10-12-26)33-21-28-27-20-23(6-13-29(27)35-31(28)38)19-22-4-7-25(8-5-22)34-32(39)30-3-2-18-40-30/h2-13,18,20-21,28H,14-17,19H2,1H3,(H,34,39)(H,35,38)/b33-21+
• InChIKey: ALSIXFINLHHYDS-QNKGDIEWSA-N
• XLogP: 5.78
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide (CID 91176990) is N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide is CN1CCN(c2ccc(/N=C/C3C(=O)Nc4ccc(Cc5ccc(NC(=O)c6cccs6)cc5)cc43)cc2)CC1.

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

The InChIKey is ALSIXFINLHHYDS-QNKGDIEWSA-N. The full InChI is InChI=1S/C32H31N5O2S/c1-36-14-16-37(17-15-36)26-11-9-24(10-12-26)33-21-28-27-20-23(6-13-29(27)35-31(28)38)19-22-4-7-25(8-5-22)34-32(39)30-3-2-18-40-30/h2-13,18,20-21,28H,14-17,19H2,1H3,(H,34,39)(H,35,38)/b33-21+.

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

N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 549.70 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindol-5-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 91176990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).