1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone

C17H21N3O2 — CID 110805536

IUPAC1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O2/c1-13(21)19-8-5-9-20(11-10-19)17(22)15-12-18(2)16-7-4-3-6-14(15)16/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyFRVGMWLQOJFKRJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.87
Rot. Bonds1

About 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110805536) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110805536
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2cn(C)c3ccccc23)CC1
InChIInChI=1S/C17H21N3O2/c1-13(21)19-8-5-9-20(11-10-19)17(22)15-12-18(2)16-7-4-3-6-14(15)16/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyFRVGMWLQOJFKRJ-UHFFFAOYSA-N
XLogP1.87
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808586
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
(4-hydroxy-4-methylazepan-1-yl)-(1-methylindol-3-yl)methanone
CID 107406447
2-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279098
1-[3-(azepane-1-carbonyl)indol-1-yl]ethanone
CID 113207907
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
CID 9225632
1-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800667
(3-bromophenyl)-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]methanone
CID 29139468
(1-methylindol-3-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27041838

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110805536) is 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2cn(C)c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FRVGMWLQOJFKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13(21)19-8-5-9-20(11-10-19)17(22)15-12-18(2)16-7-4-3-6-14(15)16/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110805536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).