N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide

C32H29N5O3S — CID 140548059

About N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide

N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 140548059) has the molecular formula C32H29N5O3S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 140548059
• Molecular Formula: C32H29N5O3S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.20
• IUPAC Name: N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide
• SMILES: CN1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(C(=O)c5ccc(NC(=O)c6cccs6)cc5)cc34)cc2)CC1
• InChI: InChI=1S/C32H29N5O3S/c1-36-14-16-37(17-15-36)25-11-9-23(10-12-25)33-20-27-26-19-22(6-13-28(26)35-31(27)39)30(38)21-4-7-24(8-5-21)34-32(40)29-3-2-18-41-29/h2-13,18-20,35,39H,14-17H2,1H3,(H,34,40)/b33-20+
• InChIKey: FBXORVVCQXRICR-FMFFXOCNSA-N
• XLogP: 5.92
• TPSA: 101.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide (CID 140548059) is N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c4ccc(C(=O)c5ccc(NC(=O)c6cccs6)cc5)cc34)cc2)CC1.

What is the InChIKey of N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide?

The InChIKey is FBXORVVCQXRICR-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H29N5O3S/c1-36-14-16-37(17-15-36)25-11-9-23(10-12-25)33-20-27-26-19-22(6-13-28(26)35-31(27)39)30(38)21-4-7-24(8-5-21)34-32(40)29-3-2-18-41-29/h2-13,18-20,35,39H,14-17H2,1H3,(H,34,40)/b33-20+.

What are the key properties of N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide?

N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-5-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 140548059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).