4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C26H23N3O2 — CID 166331649

IUPAC4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C26H23N3O2/c1-18-25(30)27-23-10-6-5-9-22(23)17-29(18)26(31)21-11-12-24-20(15-21)13-14-28(24)16-19-7-3-2-4-8-19/h2-15,18H,16-17H2,1H3,(H,27,30)
InChIKeyNYHLQULQJHIQRD-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.67
Rot. Bonds3

About 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 166331649) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID166331649
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)c1ccc2c(ccn2Cc2ccccc2)c1
InChIInChI=1S/C26H23N3O2/c1-18-25(30)27-23-10-6-5-9-22(23)17-29(18)26(31)21-11-12-24-20(15-21)13-14-28(24)16-19-7-3-2-4-8-19/h2-15,18H,16-17H2,1H3,(H,27,30)
InChIKeyNYHLQULQJHIQRD-UHFFFAOYSA-N
XLogP4.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 166331649) is 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1C(=O)Nc2ccccc2CN1C(=O)c1ccc2c(ccn2Cc2ccccc2)c1.
What is the InChIKey of 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is NYHLQULQJHIQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-18-25(30)27-23-10-6-5-9-22(23)17-29(18)26(31)21-11-12-24-20(15-21)13-14-28(24)16-19-7-3-2-4-8-19/h2-15,18H,16-17H2,1H3,(H,27,30).
What are the key properties of 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 409.49 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylindole-5-carbonyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 166331649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).