5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one

C32H27N3O2 — CID 159099996

IUPAC5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCC(=O)Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1cc(-c3ccc4[nH]ccc4c3)ccc1N2
InChIInChI=1S/C32H27N3O2/c1-2-26(36)16-22-8-11-30-31(17-22)35(20-21-6-4-3-5-7-21)32(37)27-19-24(10-13-29(27)34-30)23-9-12-28-25(18-23)14-15-33-28/h3-15,17-19,33-34H,2,16,20H2,1H3
InChIKeyKZRBULKYQGMQDU-UHFFFAOYSA-N
MW485.59 g/mol
LogP7.26
Rot. Bonds6

About 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one

5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 159099996) has the molecular formula C32H27N3O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID159099996
Molecular FormulaC32H27N3O2
Molecular Weight485.59 g/mol
Exact Mass485.21
IUPAC Name5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCC(=O)Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1cc(-c3ccc4[nH]ccc4c3)ccc1N2
InChIInChI=1S/C32H27N3O2/c1-2-26(36)16-22-8-11-30-31(17-22)35(20-21-6-4-3-5-7-21)32(37)27-19-24(10-13-29(27)34-30)23-9-12-28-25(18-23)14-15-33-28/h3-15,17-19,33-34H,2,16,20H2,1H3
InChIKeyKZRBULKYQGMQDU-UHFFFAOYSA-N
XLogP7.26
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 159099996) is 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one is CCC(=O)Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)c1cc(-c3ccc4[nH]ccc4c3)ccc1N2.
What is the InChIKey of 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is KZRBULKYQGMQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O2/c1-2-26(36)16-22-8-11-30-31(17-22)35(20-21-6-4-3-5-7-21)32(37)27-19-24(10-13-29(27)34-30)23-9-12-28-25(18-23)14-15-33-28/h3-15,17-19,33-34H,2,16,20H2,1H3.
What are the key properties of 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 485.59 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-(1H-indol-5-yl)-3-(2-oxobutyl)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 159099996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).