2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one

C17H25N3O — CID 82256390

IUPAC2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one
SMILESCCC(C(=O)c1ccc2c(c1)CCN2)N1CCCNCC1
InChIInChI=1S/C17H25N3O/c1-2-16(20-10-3-7-18-9-11-20)17(21)14-4-5-15-13(12-14)6-8-19-15/h4-5,12,16,18-19H,2-3,6-11H2,1H3
InChIKeyJXGXMHAUNYLFOX-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.91
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one

2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one (PubChem CID 82256390) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one
PubChem CID82256390
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one
SMILESCCC(C(=O)c1ccc2c(c1)CCN2)N1CCCNCC1
InChIInChI=1S/C17H25N3O/c1-2-16(20-10-3-7-18-9-11-20)17(21)14-4-5-15-13(12-14)6-8-19-15/h4-5,12,16,18-19H,2-3,6-11H2,1H3
InChIKeyJXGXMHAUNYLFOX-UHFFFAOYSA-N
XLogP1.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-indol-5-yl)-2-piperazin-1-ylbutan-1-one
CID 82256389
1-(2,3-dihydro-1H-indol-5-yl)-2-pyrrolidin-1-ylbutan-1-one
CID 82256372
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
2-[bis(prop-2-enyl)amino]-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one
CID 82256376
1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 170999934
2-(benzylamino)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one
CID 82257869
1-(2,3-dihydro-1H-indol-5-yl)-3-methylhexan-1-one
CID 116554160
1-(2,3-dihydro-1H-indol-5-yl)-2-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 82102465
1-(2,3-dihydro-1H-indol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 82102458
2-[[1-(2,3-dihydro-1H-indol-5-yl)-1-oxopropan-2-yl]amino]-3-methylpentanoic acid
CID 82257846
N-(3-aminophenyl)-2-(1,4-diazepan-1-yl)butanamide
CID 82224699
2,3-dihydro-1H-indol-5-yl-[(2S)-2-ethylpyrrolidin-1-yl]methanone
CID 93394367

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one (CID 82256390) is 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one is CCC(C(=O)c1ccc2c(c1)CCN2)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one?
The InChIKey is JXGXMHAUNYLFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-16(20-10-3-7-18-9-11-20)17(21)14-4-5-15-13(12-14)6-8-19-15/h4-5,12,16,18-19H,2-3,6-11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one?
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one has a molecular weight of 287.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1H-indol-5-yl)butan-1-one is sourced from PubChem (CID 82256390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).