1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one

C22H33NO3 — CID 18889643

IUPAC1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCCCCCCCN1C(=O)C2(OCCO2)c2ccccc21
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-13-16-23-20-15-12-11-14-19(20)22(21(23)24)25-17-18-26-22/h11-12,14-15H,2-10,13,16-18H2,1H3
InChIKeyPQPHMYGIXSCHES-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.15
Rot. Bonds11

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

1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 18889643) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID18889643
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCCCCCCCN1C(=O)C2(OCCO2)c2ccccc21
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-13-16-23-20-15-12-11-14-19(20)22(21(23)24)25-17-18-26-22/h11-12,14-15H,2-10,13,16-18H2,1H3
InChIKeyPQPHMYGIXSCHES-UHFFFAOYSA-N
XLogP5.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 18889643) is 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one is CCCCCCCCCCCCN1C(=O)C2(OCCO2)c2ccccc21.
What is the InChIKey of 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is PQPHMYGIXSCHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-13-16-23-20-15-12-11-14-19(20)22(21(23)24)25-17-18-26-22/h11-12,14-15H,2-10,13,16-18H2,1H3.
What are the key properties of 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 359.51 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).