3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one

C26H24ClN5O3 — CID 90769128

About 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one

3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one (PubChem CID 90769128) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one
• PubChem CID: 90769128
• Molecular Formula: C26H24ClN5O3
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.16
• IUPAC Name: 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one
• SMILES: Nc1ccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H24ClN5O3/c27-18-6-9-20-22(14-18)30-26(33)24(20)25(17-5-10-21(28)23(13-17)32(34)35)29-19-7-3-16(4-8-19)15-31-11-1-2-12-31/h3-10,13-14,24H,1-2,11-12,15,28H2,(H,30,33)/b29-25+
• InChIKey: ATUGPZMCHVKINZ-XLVZBRSZSA-N
• XLogP: 5.28
• TPSA: 113.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one (CID 90769128) is 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one is Nc1ccc(/C(=N\c2ccc(CN3CCCC3)cc2)C2C(=O)Nc3cc(Cl)ccc32)cc1[N+](=O)[O-].

What is the InChIKey of 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

The InChIKey is ATUGPZMCHVKINZ-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c27-18-6-9-20-22(14-18)30-26(33)24(20)25(17-5-10-21(28)23(13-17)32(34)35)29-19-7-3-16(4-8-19)15-31-11-1-2-12-31/h3-10,13-14,24H,1-2,11-12,15,28H2,(H,30,33)/b29-25+.

What are the key properties of 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one?

3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one has a molecular weight of 489.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-(4-amino-3-nitrophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-chloro-1,3-dihydroindol-2-one is sourced from PubChem (CID 90769128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).