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

C22H32ClNO3 — CID 18889714

IUPAC7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCCCCCCCN1C(=O)C2(OCCO2)c2cccc(Cl)c21
InChIInChI=1S/C22H32ClNO3/c1-2-3-4-5-6-7-8-9-10-11-15-24-20-18(13-12-14-19(20)23)22(21(24)25)26-16-17-27-22/h12-14H,2-11,15-17H2,1H3
InChIKeySBYLNFFZXPYAAW-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.81
Rot. Bonds11

About 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one

7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 18889714) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID18889714
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCCCCCCCN1C(=O)C2(OCCO2)c2cccc(Cl)c21
InChIInChI=1S/C22H32ClNO3/c1-2-3-4-5-6-7-8-9-10-11-15-24-20-18(13-12-14-19(20)23)22(21(24)25)26-16-17-27-22/h12-14H,2-11,15-17H2,1H3
InChIKeySBYLNFFZXPYAAW-UHFFFAOYSA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.81
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 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 18889714) is 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one is CCCCCCCCCCCCN1C(=O)C2(OCCO2)c2cccc(Cl)c21.
What is the InChIKey of 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is SBYLNFFZXPYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNO3/c1-2-3-4-5-6-7-8-9-10-11-15-24-20-18(13-12-14-19(20)23)22(21(24)25)26-16-17-27-22/h12-14H,2-11,15-17H2,1H3.
What are the key properties of 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 393.96 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).