N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide

C29H29N5O4 — CID 57065722

About N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide

N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide (PubChem CID 57065722) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide
• PubChem CID: 57065722
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide
• SMILES: CC(=O)NCCCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
• InChI: InChI=1S/C29H29N5O4/c1-18(35)31-13-2-3-19-4-6-20(7-5-19)28(32-23-9-8-22-17-30-14-12-21(22)15-23)27-25-16-24(34(37)38)10-11-26(25)33-29(27)36/h4-11,15-16,27,30H,2-3,12-14,17H2,1H3,(H,31,35)(H,33,36)/b32-28+
• InChIKey: ZKZOXGYJUCEPPF-VEWQFJOQSA-N
• XLogP: 4.17
• TPSA: 125.73 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	511.58
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide?

The IUPAC name of N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide (CID 57065722) is N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide.

What is the SMILES notation for N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide?

The canonical SMILES for N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide is CC(=O)NCCCc1ccc(/C(=N\c2ccc3c(c2)CCNC3)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.

What is the InChIKey of N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide?

The InChIKey is ZKZOXGYJUCEPPF-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-18(35)31-13-2-3-19-4-6-20(7-5-19)28(32-23-9-8-22-17-30-14-12-21(22)15-23)27-25-16-24(34(37)38)10-11-26(25)33-29(27)36/h4-11,15-16,27,30H,2-3,12-14,17H2,1H3,(H,31,35)(H,33,36)/b32-28+.

What are the key properties of N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide?

N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide has a molecular weight of 511.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[C-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)carbonimidoyl]phenyl]propyl]acetamide is sourced from PubChem (CID 57065722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).