5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione

C27H22N6O5 — CID 56993529

About 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione

5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 56993529) has the molecular formula C27H22N6O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 56993529
• Molecular Formula: C27H22N6O5
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.17
• IUPAC Name: 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: NCCc1ccc(/C(=N\c2ccc(C=C3NC(=O)NC3=O)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1
• InChI: InChI=1S/C27H22N6O5/c28-12-11-15-1-5-17(6-2-15)24(23-20-14-19(33(37)38)9-10-21(20)30-26(23)35)29-18-7-3-16(4-8-18)13-22-25(34)32-27(36)31-22/h1-10,13-14,23H,11-12,28H2,(H,30,35)(H2,31,32,34,36)/b22-13?,29-24+
• InChIKey: SUGZXMJCJSWVLY-CVUIIIQUSA-N
• XLogP: 3.13
• TPSA: 168.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione (CID 56993529) is 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione is NCCc1ccc(/C(=N\c2ccc(C=C3NC(=O)NC3=O)cc2)C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1.

What is the InChIKey of 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is SUGZXMJCJSWVLY-CVUIIIQUSA-N. The full InChI is InChI=1S/C27H22N6O5/c28-12-11-15-1-5-17(6-2-15)24(23-20-14-19(33(37)38)9-10-21(20)30-26(23)35)29-18-7-3-16(4-8-18)13-22-25(34)32-27(36)31-22/h1-10,13-14,23H,11-12,28H2,(H,30,35)(H2,31,32,34,36)/b22-13?,29-24+.

What are the key properties of 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 510.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[[4-(2-aminoethyl)phenyl]-(5-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 56993529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).