1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone

C15H17N3O — CID 71099604

IUPAC1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CC2CC(C1)N2
InChIInChI=1S/C15H17N3O/c19-15(18-8-11-6-12(9-18)17-11)5-10-7-16-14-4-2-1-3-13(10)14/h1-4,7,11-12,16-17H,5-6,8-9H2
InChIKeyBPYZLECUKXRQED-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.28
Rot. Bonds2

About 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone

1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone (PubChem CID 71099604) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
PubChem CID71099604
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CC2CC(C1)N2
InChIInChI=1S/C15H17N3O/c19-15(18-8-11-6-12(9-18)17-11)5-10-7-16-14-4-2-1-3-13(10)14/h1-4,7,11-12,16-17H,5-6,8-9H2
InChIKeyBPYZLECUKXRQED-UHFFFAOYSA-N
XLogP1.28
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 106671580
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 71809253
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
(3R)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
CID 40816462
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681
2-(1H-indol-3-yl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethanone
CID 95712165
1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 43397905
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 134698628

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone (CID 71099604) is 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CC2CC(C1)N2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone?
The InChIKey is BPYZLECUKXRQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c19-15(18-8-11-6-12(9-18)17-11)5-10-7-16-14-4-2-1-3-13(10)14/h1-4,7,11-12,16-17H,5-6,8-9H2.
What are the key properties of 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone?
1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone has a molecular weight of 255.32 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 71099604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).