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

C15H14N2O2 — CID 107918641

IUPAC3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(C(=O)C3CCCOC3)c12
InChIInChI=1S/C15H14N2O2/c16-7-10-3-1-5-13-14(10)12(8-17-13)15(18)11-4-2-6-19-9-11/h1,3,5,8,11,17H,2,4,6,9H2
InChIKeyRUXIZJMOXJUNFD-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.65
Rot. Bonds2

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

3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile (PubChem CID 107918641) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile
PubChem CID107918641
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(C(=O)C3CCCOC3)c12
InChIInChI=1S/C15H14N2O2/c16-7-10-3-1-5-13-14(10)12(8-17-13)15(18)11-4-2-6-19-9-11/h1,3,5,8,11,17H,2,4,6,9H2
InChIKeyRUXIZJMOXJUNFD-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-(3-cyclopentylpropanoyl)-1H-indole-4-carbonitrile
CID 107918690
1H-indol-3-yl(oxolan-3-yl)methanone
CID 61272977
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
oxan-3-yl(phenyl)methanone
CID 63011351
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
(4-chloro-1H-indol-3-yl)-(3-methyloxan-4-yl)methanone
CID 114241084
4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107918746
3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
CID 107918738
N-(2-cyano-6-methoxyphenyl)oxane-3-carboxamide
CID 107468166
(3-chlorophenyl)-(oxan-3-yl)methanone
CID 65332391
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692

Frequently Asked Questions

What is the IUPAC name of 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile?
The IUPAC name of 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile (CID 107918641) is 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile?
The canonical SMILES for 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile is N#Cc1cccc2[nH]cc(C(=O)C3CCCOC3)c12.
What is the InChIKey of 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile?
The InChIKey is RUXIZJMOXJUNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c16-7-10-3-1-5-13-14(10)12(8-17-13)15(18)11-4-2-6-19-9-11/h1,3,5,8,11,17H,2,4,6,9H2.
What are the key properties of 3-(oxane-3-carbonyl)-1H-indole-4-carbonitrile?
3-(oxane-3-carbonyl)-1H-indole-4-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-3-carbonyl)-1H-indole-4-carbonitrile is sourced from PubChem (CID 107918641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).