7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C34H28N6O5 — CID 167828867

About 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 167828867) has the molecular formula C34H28N6O5 and a molecular weight of 600.64 g/mol. Its IUPAC name is 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

• Compound Name: 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
• PubChem CID: 167828867
• Molecular Formula: C34H28N6O5
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.21
• IUPAC Name: 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
• SMILES: O=C(NCc1ccccc1-n1cc(Cn2c(-c3ccccc3)cc3ccccc32)nn1)c1cc2c(cc1[N+](=O)[O-])OCCCO2
• InChI: InChI=1S/C34H28N6O5/c41-34(27-18-32-33(19-31(27)40(42)43)45-16-8-15-44-32)35-20-25-12-5-7-14-29(25)39-22-26(36-37-39)21-38-28-13-6-4-11-24(28)17-30(38)23-9-2-1-3-10-23/h1-7,9-14,17-19,22H,8,15-16,20-21H2,(H,35,41)
• InChIKey: CGSUXZVLZMFALC-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 126.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?

The IUPAC name of 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 167828867) is 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

What is the SMILES notation for 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?

The canonical SMILES for 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(NCc1ccccc1-n1cc(Cn2c(-c3ccccc3)cc3ccccc32)nn1)c1cc2c(cc1[N+](=O)[O-])OCCCO2.

What is the InChIKey of 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?

The InChIKey is CGSUXZVLZMFALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O5/c41-34(27-18-32-33(19-31(27)40(42)43)45-16-8-15-44-32)35-20-25-12-5-7-14-29(25)39-22-26(36-37-39)21-38-28-13-6-4-11-24(28)17-30(38)23-9-2-1-3-10-23/h1-7,9-14,17-19,22H,8,15-16,20-21H2,(H,35,41).

What are the key properties of 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?

7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 600.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-nitro-N-[[2-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 167828867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).