1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone

C17H21N3O2 — CID 56817791

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
SMILESCC(=O)N1CCCN(C(=O)Cn2ccc3ccccc32)CC1
InChIInChI=1S/C17H21N3O2/c1-14(21)18-8-4-9-19(12-11-18)17(22)13-20-10-7-15-5-2-3-6-16(15)20/h2-3,5-7,10H,4,8-9,11-13H2,1H3
InChIKeyIEASUNCFBWJQIQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.72
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone (PubChem CID 56817791) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
PubChem CID56817791
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
SMILESCC(=O)N1CCCN(C(=O)Cn2ccc3ccccc32)CC1
InChIInChI=1S/C17H21N3O2/c1-14(21)18-8-4-9-19(12-11-18)17(22)13-20-10-7-15-5-2-3-6-16(15)20/h2-3,5-7,10H,4,8-9,11-13H2,1H3
InChIKeyIEASUNCFBWJQIQ-UHFFFAOYSA-N
XLogP1.72
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone (CID 56817791) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone is CC(=O)N1CCCN(C(=O)Cn2ccc3ccccc32)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone?
The InChIKey is IEASUNCFBWJQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-14(21)18-8-4-9-19(12-11-18)17(22)13-20-10-7-15-5-2-3-6-16(15)20/h2-3,5-7,10H,4,8-9,11-13H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone has a molecular weight of 299.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone is sourced from PubChem (CID 56817791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).