1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one

C13H11NO3 — CID 699047

IUPAC1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESC#CCN1C(=O)C2(OCCO2)c2ccccc21
InChIInChI=1S/C13H11NO3/c1-2-7-14-11-6-4-3-5-10(11)13(12(14)15)16-8-9-17-13/h1,3-6H,7-9H2
InChIKeyITHRMVSNVPHPCR-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.87
Rot. Bonds1

About 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one

1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 699047) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID699047
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESC#CCN1C(=O)C2(OCCO2)c2ccccc21
InChIInChI=1S/C13H11NO3/c1-2-7-14-11-6-4-3-5-10(11)13(12(14)15)16-8-9-17-13/h1,3-6H,7-9H2
InChIKeyITHRMVSNVPHPCR-UHFFFAOYSA-N
XLogP0.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 699047) is 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one is C#CCN1C(=O)C2(OCCO2)c2ccccc21.
What is the InChIKey of 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is ITHRMVSNVPHPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-7-14-11-6-4-3-5-10(11)13(12(14)15)16-8-9-17-13/h1,3-6H,7-9H2.
What are the key properties of 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 229.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-prop-2-ynylspiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 699047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).