methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate

C45H40N4O8 — CID 146653400

About methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate

methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate (PubChem CID 146653400) has the molecular formula C45H40N4O8 and a molecular weight of 764.83 g/mol. Its IUPAC name is methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate
• PubChem CID: 146653400
• Molecular Formula: C45H40N4O8
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.28
• IUPAC Name: methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate
• SMILES: COC(=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc(/N=C/C3Cc4ccccc4N3C)c(C=O)cc2OC)c1
• InChI: InChI=1S/C45H40N4O8/c1-48-33(16-29-9-5-7-11-38(29)48)22-46-36-20-42(40(53-2)18-32(36)24-50)56-25-27-13-28(15-31(14-27)45(52)55-4)26-57-43-21-37-35(19-41(43)54-3)44(51)49-34(23-47-37)17-30-10-6-8-12-39(30)49/h5-15,18-24,33-34H,16-17,25-26H2,1-4H3/b46-22+/t33?,34-/m0/s1
• InChIKey: GNCSVQQUPJHRHW-YHOXGVTRSA-N
• XLogP: 7.51
• TPSA: 128.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate?

The IUPAC name of methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate (CID 146653400) is methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate?

The canonical SMILES for methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate is COC(=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc(/N=C/C3Cc4ccccc4N3C)c(C=O)cc2OC)c1.

What is the InChIKey of methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate?

The InChIKey is GNCSVQQUPJHRHW-YHOXGVTRSA-N. The full InChI is InChI=1S/C45H40N4O8/c1-48-33(16-29-9-5-7-11-38(29)48)22-46-36-20-42(40(53-2)18-32(36)24-50)56-25-27-13-28(15-31(14-27)45(52)55-4)26-57-43-21-37-35(19-41(43)54-3)44(51)49-34(23-47-37)17-30-10-6-8-12-39(30)49/h5-15,18-24,33-34H,16-17,25-26H2,1-4H3/b46-22+/t33?,34-/m0/s1.

What are the key properties of methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate?

methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate has a molecular weight of 764.83 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]methyl]benzoate is sourced from PubChem (CID 146653400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).