1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile

C18H18N2O3 — CID 2729055

IUPAC1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1(CN2C(=O)C3(OCCO3)c3ccccc32)CC=CCC1
InChIInChI=1S/C18H18N2O3/c19-12-17(8-4-1-5-9-17)13-20-15-7-3-2-6-14(15)18(16(20)21)22-10-11-23-18/h1-4,6-7H,5,8-11,13H2
InChIKeyJGKASGIGKCNZFM-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.48
Rot. Bonds2

About 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile

1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile (PubChem CID 2729055) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile
PubChem CID2729055
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1(CN2C(=O)C3(OCCO3)c3ccccc32)CC=CCC1
InChIInChI=1S/C18H18N2O3/c19-12-17(8-4-1-5-9-17)13-20-15-7-3-2-6-14(15)18(16(20)21)22-10-11-23-18/h1-4,6-7H,5,8-11,13H2
InChIKeyJGKASGIGKCNZFM-UHFFFAOYSA-N
XLogP2.48
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile (CID 2729055) is 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile is N#CC1(CN2C(=O)C3(OCCO3)c3ccccc32)CC=CCC1.
What is the InChIKey of 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is JGKASGIGKCNZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c19-12-17(8-4-1-5-9-17)13-20-15-7-3-2-6-14(15)18(16(20)21)22-10-11-23-18/h1-4,6-7H,5,8-11,13H2.
What are the key properties of 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile?
1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 310.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)methyl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 2729055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).