9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H22ClN3O — CID 3131443

About 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3131443) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3131443
• Molecular Formula: C27H22ClN3O
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.15
• IUPAC Name: 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1CC(c2ccc(Cl)cc2)CC2=C1C(c1c[nH]c3ccccc13)Nc1ccccc1N2
• InChI: InChI=1S/C27H22ClN3O/c28-18-11-9-16(10-12-18)17-13-24-26(25(32)14-17)27(31-23-8-4-3-7-22(23)30-24)20-15-29-21-6-2-1-5-19(20)21/h1-12,15,17,27,29-31H,13-14H2
• InChIKey: SSPBPHSKZQHDGD-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 56.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3131443) is 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccc(Cl)cc2)CC2=C1C(c1c[nH]c3ccccc13)Nc1ccccc1N2.

What is the InChIKey of 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is SSPBPHSKZQHDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O/c28-18-11-9-16(10-12-18)17-13-24-26(25(32)14-17)27(31-23-8-4-3-7-22(23)30-24)20-15-29-21-6-2-1-5-19(20)21/h1-12,15,17,27,29-31H,13-14H2.

What are the key properties of 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 439.95 g/mol, XLogP of 6.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3131443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).