(4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C31H25N3O7 — CID 155704684

About (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

(4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 155704684) has the molecular formula C31H25N3O7 and a molecular weight of 551.56 g/mol. Its IUPAC name is (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• PubChem CID: 155704684
• Molecular Formula: C31H25N3O7
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.17
• IUPAC Name: (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• SMILES: COc1cc2c(cc1OCc1ccccc1)N(C(=O)Oc1ccc([N+](=O)[O-])cc1)C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C31H25N3O7/c1-39-28-16-25-27(17-29(28)40-19-20-7-3-2-4-8-20)32(31(36)41-24-13-11-22(12-14-24)34(37)38)18-23-15-21-9-5-6-10-26(21)33(23)30(25)35/h2-14,16-17,23H,15,18-19H2,1H3/t23-/m0/s1
• InChIKey: ZBFYTQCCYMEPSX-QHCPKHFHSA-N
• XLogP: 5.77
• TPSA: 111.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The IUPAC name of (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 155704684) is (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

What is the SMILES notation for (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The canonical SMILES for (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is COc1cc2c(cc1OCc1ccccc1)N(C(=O)Oc1ccc([N+](=O)[O-])cc1)C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The InChIKey is ZBFYTQCCYMEPSX-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H25N3O7/c1-39-28-16-25-27(17-29(28)40-19-20-7-3-2-4-8-20)32(31(36)41-24-13-11-22(12-14-24)34(37)38)18-23-15-21-9-5-6-10-26(21)33(23)30(25)35/h2-14,16-17,23H,15,18-19H2,1H3/t23-/m0/s1.

What are the key properties of (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

(4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 551.56 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) (12aS)-8-methoxy-6-oxo-9-phenylmethoxy-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 155704684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).