1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

C23H24FN3O2 — CID 78852452

IUPAC1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H24FN3O2/c1-16-19(17-7-3-5-10-21(17)25-16)15-22(28)26-11-6-12-27(14-13-26)23(29)18-8-2-4-9-20(18)24/h2-5,7-10,25H,6,11-15H2,1H3
InChIKeyQIUQDVAMHIMVJS-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.53
Rot. Bonds3

About 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (PubChem CID 78852452) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
PubChem CID78852452
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H24FN3O2/c1-16-19(17-7-3-5-10-21(17)25-16)15-22(28)26-11-6-12-27(14-13-26)23(29)18-8-2-4-9-20(18)24/h2-5,7-10,25H,6,11-15H2,1H3
InChIKeyQIUQDVAMHIMVJS-UHFFFAOYSA-N
XLogP3.53
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813868
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
CID 31899581
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-naphthalen-1-ylethanone
CID 78849758
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849849

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone (CID 78852452) is 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccccc2c1CC(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is QIUQDVAMHIMVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-16-19(17-7-3-5-10-21(17)25-16)15-22(28)26-11-6-12-27(14-13-26)23(29)18-8-2-4-9-20(18)24/h2-5,7-10,25H,6,11-15H2,1H3.
What are the key properties of 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone?
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 393.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 78852452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).