1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

C22H23N3O3 — CID 42467254

IUPAC1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CCC2=O)cc1
InChIInChI=1S/C22H23N3O3/c1-28-18-8-6-16(7-9-18)15-25-13-12-24(11-10-21(25)26)22(27)20-14-17-4-2-3-5-19(17)23-20/h2-9,14,23H,10-13,15H2,1H3
InChIKeyVBFQIWXKIAQYDS-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.05
Rot. Bonds4

About 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 42467254) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID42467254
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CCC2=O)cc1
InChIInChI=1S/C22H23N3O3/c1-28-18-8-6-16(7-9-18)15-25-13-12-24(11-10-21(25)26)22(27)20-14-17-4-2-3-5-19(17)23-20/h2-9,14,23H,10-13,15H2,1H3
InChIKeyVBFQIWXKIAQYDS-UHFFFAOYSA-N
XLogP3.05
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 29129307
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 71946896
1H-indol-2-yl-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 141331067
4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
CID 42472943
4-(1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 34224299
1H-indol-2-yl-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 26313190
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462
1H-indol-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226484
[4-(2,2-dimethoxyethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 167764803

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 42467254) is 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCN(C(=O)c3cc4ccccc4[nH]3)CCC2=O)cc1.
What is the InChIKey of 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is VBFQIWXKIAQYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-28-18-8-6-16(7-9-18)15-25-13-12-24(11-10-21(25)26)22(27)20-14-17-4-2-3-5-19(17)23-20/h2-9,14,23H,10-13,15H2,1H3.
What are the key properties of 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one?
1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 377.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42467254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).