9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C37H34N4O6 — CID 155174770

About 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 155174770) has the molecular formula C37H34N4O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 155174770
• Molecular Formula: C37H34N4O6
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.25
• IUPAC Name: 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: C=Nc1cc(OCCCOc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C37H34N4O6/c1-38-28-20-34(32(44-2)18-26(28)36(42)40-14-13-23-9-4-6-11-30(23)40)46-15-8-16-47-35-21-29-27(19-33(35)45-3)37(43)41-25(22-39-29)17-24-10-5-7-12-31(24)41/h4-7,9-12,18-22,25H,1,8,13-17H2,2-3H3
• InChIKey: ZXMUODDPAHAFEQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 102.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The IUPAC name of 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 155174770) is 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

What is the SMILES notation for 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The canonical SMILES for 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is C=Nc1cc(OCCCOc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

The InChIKey is ZXMUODDPAHAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O6/c1-38-28-20-34(32(44-2)18-26(28)36(42)40-14-13-23-9-4-6-11-30(23)40)46-15-8-16-47-35-21-29-27(19-33(35)45-3)37(43)41-25(22-39-29)17-24-10-5-7-12-31(24)41/h4-7,9-12,18-22,25H,1,8,13-17H2,2-3H3.

What are the key properties of 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?

9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 630.70 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155174770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).