1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone

C16H25N3O+2 — CID 2351757

IUPAC1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
SMILESC[NH+]1CCC[NH+](CC(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C16H23N3O/c1-17-8-4-9-18(12-11-17)13-16(20)19-10-7-14-5-2-3-6-15(14)19/h2-3,5-6H,4,7-13H2,1H3/p+2
InChIKeyYSQOWLBLXDPOHU-UHFFFAOYSA-P
MW275.40 g/mol
LogP-1.62
Rot. Bonds2

About 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone

1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone (PubChem CID 2351757) has the molecular formula C16H25N3O+2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
PubChem CID2351757
Molecular FormulaC16H25N3O+2
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
SMILESC[NH+]1CCC[NH+](CC(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C16H23N3O/c1-17-8-4-9-18(12-11-17)13-16(20)19-10-7-14-5-2-3-6-15(14)19/h2-3,5-6H,4,7-13H2,1H3/p+2
InChIKeyYSQOWLBLXDPOHU-UHFFFAOYSA-P
XLogP-1.62
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone with MolForge

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104888
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719140
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8744540
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 8704149
2-(diethylamino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 3028969
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
1-(2,3-dihydroindol-1-yl)-2-(1-methylpyrrolidin-2-yl)ethanone
CID 110857015
3-amino-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 64686330

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone (CID 2351757) is 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone is C[NH+]1CCC[NH+](CC(=O)N2CCc3ccccc32)CC1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone?
The InChIKey is YSQOWLBLXDPOHU-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H23N3O/c1-17-8-4-9-18(12-11-17)13-16(20)19-10-7-14-5-2-3-6-15(14)19/h2-3,5-6H,4,7-13H2,1H3/p+2.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone?
1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone has a molecular weight of 275.40 g/mol, XLogP of -1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone is sourced from PubChem (CID 2351757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).