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

C39H40N4O6 — CID 155174769

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

9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 155174769) has the molecular formula C39H40N4O6 and a molecular weight of 660.77 g/mol. Its IUPAC name is 9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• PubChem CID: 155174769
• Molecular Formula: C39H40N4O6
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.29
• IUPAC Name: 9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
• SMILES: CNc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C39H40N4O6/c1-40-30-22-36(34(46-2)20-28(30)38(44)42-16-15-25-11-5-7-13-32(25)42)48-17-9-4-10-18-49-37-23-31-29(21-35(37)47-3)39(45)43-27(24-41-31)19-26-12-6-8-14-33(26)43/h5-8,11-14,20-24,27,40H,4,9-10,15-19H2,1-3H3
• InChIKey: TXJHSYMQZCAVLE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 101.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 155174769) is 9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

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

The canonical SMILES for 9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is CNc1cc(OCCCCCOc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2C=N3)c(OC)cc1C(=O)N1CCc2ccccc21.

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

The InChIKey is TXJHSYMQZCAVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4O6/c1-40-30-22-36(34(46-2)20-28(30)38(44)42-16-15-25-11-5-7-13-32(25)42)48-17-9-4-10-18-49-37-23-31-29(21-35(37)47-3)39(45)43-27(24-41-31)19-26-12-6-8-14-33(26)43/h5-8,11-14,20-24,27,40H,4,9-10,15-19H2,1-3H3.

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

9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 660.77 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155174769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).