N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide

C31H29N5O4S — CID 172829198

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

N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide (PubChem CID 172829198) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide.

Molecular Properties

• Compound Name: N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide
• PubChem CID: 172829198
• Molecular Formula: C31H29N5O4S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide
• SMILES: CNCC(=O)N(C)c1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3ccc(S(=O)(=O)Nc4ccccc4)cc23)cc1
• InChI: InChI=1S/C31H29N5O4S/c1-32-20-28(37)36(2)24-15-13-22(14-16-24)33-30(21-9-5-3-6-10-21)29-26-19-25(17-18-27(26)34-31(29)38)41(39,40)35-23-11-7-4-8-12-23/h3-19,32,34-35,38H,20H2,1-2H3/b33-30+
• InChIKey: HNJCUDDLYGPZLF-KKYHWDRJSA-N
• XLogP: 5.03
• TPSA: 126.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.03
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 N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide?

The IUPAC name of N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide (CID 172829198) is N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide.

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

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

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

The InChIKey is HNJCUDDLYGPZLF-KKYHWDRJSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-32-20-28(37)36(2)24-15-13-22(14-16-24)33-30(21-9-5-3-6-10-21)29-26-19-25(17-18-27(26)34-31(29)38)41(39,40)35-23-11-7-4-8-12-23/h3-19,32,34-35,38H,20H2,1-2H3/b33-30+.

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

N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide has a molecular weight of 567.67 g/mol, XLogP of 5.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-hydroxy-5-(phenylsulfamoyl)-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 172829198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).