N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide

C29H31N5O3S — CID 90967329

About N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide

N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide (PubChem CID 90967329) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
• PubChem CID: 90967329
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
• SMILES: O=C1Nc2ccc(NS(=O)(=O)C3CC3)cc2C1/C(=N/c1ccc(CN2CCNCC2)cc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O3S/c35-29-27(25-18-23(10-13-26(25)32-29)33-38(36,37)24-11-12-24)28(21-4-2-1-3-5-21)31-22-8-6-20(7-9-22)19-34-16-14-30-15-17-34/h1-10,13,18,24,27,30,33H,11-12,14-17,19H2,(H,32,35)/b31-28+
• InChIKey: JCQRVCWQOQWLAI-CCFHIKDMSA-N
• XLogP: 3.85
• TPSA: 102.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
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-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?

The IUPAC name of N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide (CID 90967329) is N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide.

What is the SMILES notation for N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?

The canonical SMILES for N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide is O=C1Nc2ccc(NS(=O)(=O)C3CC3)cc2C1/C(=N/c1ccc(CN2CCNCC2)cc1)c1ccccc1.

What is the InChIKey of N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?

The InChIKey is JCQRVCWQOQWLAI-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H31N5O3S/c35-29-27(25-18-23(10-13-26(25)32-29)33-38(36,37)24-11-12-24)28(21-4-2-1-3-5-21)31-22-8-6-20(7-9-22)19-34-16-14-30-15-17-34/h1-10,13,18,24,27,30,33H,11-12,14-17,19H2,(H,32,35)/b31-28+.

What are the key properties of N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide?

N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide has a molecular weight of 529.67 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide is sourced from PubChem (CID 90967329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).