3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile

C15H14N2O2 — CID 114015925

IUPAC3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)C3CCOCC3)c2c1
InChIInChI=1S/C15H14N2O2/c16-8-10-1-2-14-12(7-10)13(9-17-14)15(18)11-3-5-19-6-4-11/h1-2,7,9,11,17H,3-6H2
InChIKeyBKXGIKUXWUXNQU-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.65
Rot. Bonds2

About 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile

3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile (PubChem CID 114015925) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile
PubChem CID114015925
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)C3CCOCC3)c2c1
InChIInChI=1S/C15H14N2O2/c16-8-10-1-2-14-12(7-10)13(9-17-14)15(18)11-3-5-19-6-4-11/h1-2,7,9,11,17H,3-6H2
InChIKeyBKXGIKUXWUXNQU-UHFFFAOYSA-N
XLogP2.65
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cycloheptanecarbonyl)-1H-indole-5-carbonitrile
CID 107919859
3-(cycloheptanecarbonyl)-1H-indole-6-carbonitrile
CID 107916614
3-(4-methylcyclohexanecarbonyl)-1H-indole-6-carbonitrile
CID 107916664
(5-bromo-1H-indol-3-yl)-(oxolan-3-yl)methanone
CID 61272790
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-(1,1-dioxothiane-2-carbonyl)-1H-indole-5-carbonitrile
CID 107919756
(6-nitro-1H-indol-3-yl)-(oxan-4-yl)methanone
CID 62907561
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
1H-indol-3-yl(oxolan-3-yl)methanone
CID 61272977
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-[(E)-but-2-enoyl]-1H-indole-5-carbonitrile
CID 11333292
(5-bromo-1H-indol-3-yl)-cyclopentylmethanone
CID 43162090

Frequently Asked Questions

What is the IUPAC name of 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile (CID 114015925) is 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)C3CCOCC3)c2c1.
What is the InChIKey of 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile?
The InChIKey is BKXGIKUXWUXNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c16-8-10-1-2-14-12(7-10)13(9-17-14)15(18)11-3-5-19-6-4-11/h1-2,7,9,11,17H,3-6H2.
What are the key properties of 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile?
3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxane-4-carbonyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 114015925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).