3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid

C47H44N4O12 — CID 91035754

About 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid

3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid (PubChem CID 91035754) has the molecular formula C47H44N4O12 and a molecular weight of 856.88 g/mol. Its IUPAC name is 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid
• PubChem CID: 91035754
• Molecular Formula: C47H44N4O12
• Molecular Weight: 856.88 g/mol
• Exact Mass: 856.30
• IUPAC Name: 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid
• SMILES: C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C=N4)cc(OCCOOOCCC(=O)O)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C47H44N4O12/c1-48-37-24-43(41(56-2)22-35(37)46(54)50-14-12-31-8-4-6-10-39(31)50)59-27-29-18-30(20-34(19-29)58-16-17-62-63-61-15-13-45(52)53)28-60-44-25-38-36(23-42(44)57-3)47(55)51-33(26-49-38)21-32-9-5-7-11-40(32)51/h4-11,18-20,22-26,33H,1,12-17,21,27-28H2,2-3H3,(H,52,53)
• InChIKey: AXUZIGJRMUFCEW-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 176.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.88
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid (CID 91035754) is 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid is C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C=N4)cc(OCCOOOCCC(=O)O)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid?

The InChIKey is AXUZIGJRMUFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N4O12/c1-48-37-24-43(41(56-2)22-35(37)46(54)50-14-12-31-8-4-6-10-39(31)50)59-27-29-18-30(20-34(19-29)58-16-17-62-63-61-15-13-45(52)53)28-60-44-25-38-36(23-42(44)57-3)47(55)51-33(26-49-38)21-32-9-5-7-11-40(32)51/h4-11,18-20,22-26,33H,1,12-17,21,27-28H2,2-3H3,(H,52,53).

What are the key properties of 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid?

3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid has a molecular weight of 856.88 g/mol, XLogP of 7.42, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]ethoxyperoxy]propanoic acid is sourced from PubChem (CID 91035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).