2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

C25H24N4O3 — CID 5170685

About 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (PubChem CID 5170685) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.

Molecular Properties

• Compound Name: 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
• PubChem CID: 5170685
• Molecular Formula: C25H24N4O3
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.18
• IUPAC Name: 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
• SMILES: CC12CCC(C(=O)N3CCc4ccccc43)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
• InChI: InChI=1S/C25H24N4O3/c1-23(2)24(3)11-12-25(23,22(30)28-13-10-15-6-4-5-7-19(15)28)21-20(24)26-17-9-8-16(29(31)32)14-18(17)27-21/h4-9,14H,10-13H2,1-3H3
• InChIKey: OXQNBSFFJNRMHX-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 89.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

The IUPAC name of 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (CID 5170685) is 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.

What is the SMILES notation for 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

The canonical SMILES for 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is CC12CCC(C(=O)N3CCc4ccccc43)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.

What is the InChIKey of 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

The InChIKey is OXQNBSFFJNRMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-23(2)24(3)11-12-25(23,22(30)28-13-10-15-6-4-5-7-19(15)28)21-20(24)26-17-9-8-16(29(31)32)14-18(17)27-21/h4-9,14H,10-13H2,1-3H3.

What are the key properties of 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone has a molecular weight of 428.49 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroindol-1-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is sourced from PubChem (CID 5170685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).