3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile

C18H18N2O2 — CID 18414102

IUPAC3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile
SMILESCn1cc(C2=CCC3(CC2)OCCO3)c2cc(C#N)ccc21
InChIInChI=1S/C18H18N2O2/c1-20-12-16(15-10-13(11-19)2-3-17(15)20)14-4-6-18(7-5-14)21-8-9-22-18/h2-4,10,12H,5-9H2,1H3
InChIKeyAQAYXYHNEANUDT-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.36
Rot. Bonds1

About 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile

3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile (PubChem CID 18414102) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile
PubChem CID18414102
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile
SMILESCn1cc(C2=CCC3(CC2)OCCO3)c2cc(C#N)ccc21
InChIInChI=1S/C18H18N2O2/c1-20-12-16(15-10-13(11-19)2-3-17(15)20)14-4-6-18(7-5-14)21-8-9-22-18/h2-4,10,12H,5-9H2,1H3
InChIKeyAQAYXYHNEANUDT-UHFFFAOYSA-N
XLogP3.36
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile (CID 18414102) is 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile is Cn1cc(C2=CCC3(CC2)OCCO3)c2cc(C#N)ccc21.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile?
The InChIKey is AQAYXYHNEANUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20-12-16(15-10-13(11-19)2-3-17(15)20)14-4-6-18(7-5-14)21-8-9-22-18/h2-4,10,12H,5-9H2,1H3.
What are the key properties of 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile?
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1-methylindole-5-carbonitrile is sourced from PubChem (CID 18414102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).