2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide

C32H31N5O4S — CID 172748803

About 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide

2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide (PubChem CID 172748803) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
• PubChem CID: 172748803
• Molecular Formula: C32H31N5O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
• SMILES: CCNCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(S(=O)(=O)Nc4ccccc4)cc23)cc1
• InChI: InChI=1S/C32H31N5O4S/c1-3-33-21-29(38)37(2)25-16-14-23(15-17-25)34-31(22-10-6-4-7-11-22)30-27-20-26(18-19-28(27)35-32(30)39)42(40,41)36-24-12-8-5-9-13-24/h4-20,33,35-36,39H,3,21H2,1-2H3/b34-31+
• InChIKey: JFZNRFZLCFFZPE-WUVHBKSUSA-N
• XLogP: 5.42
• TPSA: 126.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?

The IUPAC name of 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide (CID 172748803) is 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide.

What is the SMILES notation for 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?

The canonical SMILES for 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide is CCNCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(S(=O)(=O)Nc4ccccc4)cc23)cc1.

What is the InChIKey of 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?

The InChIKey is JFZNRFZLCFFZPE-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-3-33-21-29(38)37(2)25-16-14-23(15-17-25)34-31(22-10-6-4-7-11-22)30-27-20-26(18-19-28(27)35-32(30)39)42(40,41)36-24-12-8-5-9-13-24/h4-20,33,35-36,39H,3,21H2,1-2H3/b34-31+.

What are the key properties of 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide?

2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide has a molecular weight of 581.70 g/mol, XLogP of 5.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 172748803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).