N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide

C31H29N5O4S2 — CID 136647240

About N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide

N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide (PubChem CID 136647240) has the molecular formula C31H29N5O4S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide
• PubChem CID: 136647240
• Molecular Formula: C31H29N5O4S2
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.17
• IUPAC Name: N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide
• SMILES: CN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(C(=O)c5cccc(NS(=O)(=O)c6ccsc6)c5)ccc34)cc2)CC1
• InChI: InChI=1S/C31H29N5O4S2/c1-35-12-14-36(15-13-35)25-8-6-23(7-9-25)32-19-28-27-10-5-22(18-29(27)33-31(28)38)30(37)21-3-2-4-24(17-21)34-42(39,40)26-11-16-41-20-26/h2-11,16-20,33-34,38H,12-15H2,1H3/b32-19+
• InChIKey: ZRQFOYYXFMRXKI-BIZUNTBRSA-N
• XLogP: 5.47
• TPSA: 118.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
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 N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide?

The IUPAC name of N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide (CID 136647240) is N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide.

What is the SMILES notation for N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide?

The canonical SMILES for N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c4cc(C(=O)c5cccc(NS(=O)(=O)c6ccsc6)c5)ccc34)cc2)CC1.

What is the InChIKey of N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide?

The InChIKey is ZRQFOYYXFMRXKI-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H29N5O4S2/c1-35-12-14-36(15-13-35)25-8-6-23(7-9-25)32-19-28-27-10-5-22(18-29(27)33-31(28)38)30(37)21-3-2-4-24(17-21)34-42(39,40)26-11-16-41-20-26/h2-11,16-20,33-34,38H,12-15H2,1H3/b32-19+.

What are the key properties of N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide?

N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide has a molecular weight of 599.74 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 136647240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).