3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C26H23N3O3 — CID 10202639

IUPAC3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=NC(Cc1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C26H23N3O3/c1-31-23-13-19-21(14-24(23)32-2)29-26(30)22(28-25(19)16-8-4-3-5-9-16)12-17-15-27-20-11-7-6-10-18(17)20/h3-11,13-15,22,27H,12H2,1-2H3,(H,29,30)
InChIKeyWRVUNDXYONRSPO-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.59
Rot. Bonds5

About 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 10202639) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID10202639
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)=NC(Cc1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C26H23N3O3/c1-31-23-13-19-21(14-24(23)32-2)29-26(30)22(28-25(19)16-8-4-3-5-9-16)12-17-15-27-20-11-7-6-10-18(17)20/h3-11,13-15,22,27H,12H2,1-2H3,(H,29,30)
InChIKeyWRVUNDXYONRSPO-UHFFFAOYSA-N
XLogP4.59
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

(3S)-3-benzyl-7,8-dimethoxy-5-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 137249377
8-ethoxy-7-methoxy-3,5-diphenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 10221752
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate
CID 14208197
7-chloro-5-(4-methylphenyl)-3-[(2-methylphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145475788
7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 136785776
methyl 2-[2-(3,5-diphenylpyrazol-1-yl)ethoxycarbonylamino]-3-(1H-indol-3-yl)propanoate
CID 6711038
3-[(2-methoxyphenyl)methyl]-1H-indole
CID 102404836
3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 5279187
phenyl N-[3-(1H-indol-3-yl)-1-(2-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 2876163
1-ethyl-5-(2-fluorophenyl)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 15614817
(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 46901563
(3Z)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 45028054

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 10202639) is 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)C(c1ccccc1)=NC(Cc1c[nH]c3ccccc13)C(=O)N2.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is WRVUNDXYONRSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-31-23-13-19-21(14-24(23)32-2)29-26(30)22(28-25(19)16-8-4-3-5-9-16)12-17-15-27-20-11-7-6-10-18(17)20/h3-11,13-15,22,27H,12H2,1-2H3,(H,29,30).
What are the key properties of 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 425.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-7,8-dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10202639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).