3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

C31H30N6O3 — CID 57088229

About 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 57088229) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• PubChem CID: 57088229
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• SMILES: Cc1ncc(-c2ccc(/N=C(\c3ccc(CN4CCCCC4)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)[nH]1
• InChI: InChI=1S/C31H30N6O3/c1-20-32-18-28(33-20)22-9-11-24(12-10-22)34-30(23-7-5-21(6-8-23)19-36-15-3-2-4-16-36)29-26-17-25(37(39)40)13-14-27(26)35-31(29)38/h5-14,17-18,29H,2-4,15-16,19H2,1H3,(H,32,33)(H,35,38)/b34-30+
• InChIKey: WCTAKLAAOSESEA-VBMGMRCRSA-N
• XLogP: 6.14
• TPSA: 116.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 57088229) is 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is Cc1ncc(-c2ccc(/N=C(\c3ccc(CN4CCCCC4)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)[nH]1.

What is the InChIKey of 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The InChIKey is WCTAKLAAOSESEA-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-20-32-18-28(33-20)22-9-11-24(12-10-22)34-30(23-7-5-21(6-8-23)19-36-15-3-2-4-16-36)29-26-17-25(37(39)40)13-14-27(26)35-31(29)38/h5-14,17-18,29H,2-4,15-16,19H2,1H3,(H,32,33)(H,35,38)/b34-30+.

What are the key properties of 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 534.62 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-C-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 57088229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).