methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate

C47H42N4O9 — CID 75237728

About methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate

methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate (PubChem CID 75237728) has the molecular formula C47H42N4O9 and a molecular weight of 806.87 g/mol. Its IUPAC name is methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate
• PubChem CID: 75237728
• Molecular Formula: C47H42N4O9
• Molecular Weight: 806.87 g/mol
• Exact Mass: 806.30
• IUPAC Name: methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate
• SMILES: COC(=O)CCCOc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)c1
• InChI: InChI=1S/C47H42N4O9/c1-55-41-20-35-37(48-24-32-18-30-9-4-6-11-39(30)50(32)46(35)53)22-43(41)59-26-28-15-29(17-34(16-28)58-14-8-13-45(52)57-3)27-60-44-23-38-36(21-42(44)56-2)47(54)51-33(25-49-38)19-31-10-5-7-12-40(31)51/h4-7,9-12,15-17,20-25,32-33H,8,13-14,18-19,26-27H2,1-3H3
• InChIKey: GTJXQPBJMDTBNK-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 137.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.87
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate (CID 75237728) is methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate.

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

The canonical SMILES for methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate is COC(=O)CCCOc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)c1.

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

The InChIKey is GTJXQPBJMDTBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O9/c1-55-41-20-35-37(48-24-32-18-30-9-4-6-11-39(30)50(32)46(35)53)22-43(41)59-26-28-15-29(17-34(16-28)58-14-8-13-45(52)57-3)27-60-44-23-38-36(21-42(44)56-2)47(54)51-33(25-49-38)19-31-10-5-7-12-40(31)51/h4-7,9-12,15-17,20-25,32-33H,8,13-14,18-19,26-27H2,1-3H3.

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

methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate has a molecular weight of 806.87 g/mol, XLogP of 7.77, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate is sourced from PubChem (CID 75237728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).