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

C22H32BrNO3 — CID 18889670

IUPAC5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCCCCCCCN1C(=O)C2(OCCO2)c2cc(Br)ccc21
InChIInChI=1S/C22H32BrNO3/c1-2-3-4-5-6-7-8-9-10-11-14-24-20-13-12-18(23)17-19(20)22(21(24)25)26-15-16-27-22/h12-13,17H,2-11,14-16H2,1H3
InChIKeyGMALCBKVVMEVME-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.92
Rot. Bonds11

About 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one

5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one (PubChem CID 18889670) has the molecular formula C22H32BrNO3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
PubChem CID18889670
Molecular FormulaC22H32BrNO3
Molecular Weight438.41 g/mol
Exact Mass437.16
IUPAC Name5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
SMILESCCCCCCCCCCCCN1C(=O)C2(OCCO2)c2cc(Br)ccc21
InChIInChI=1S/C22H32BrNO3/c1-2-3-4-5-6-7-8-9-10-11-14-24-20-13-12-18(23)17-19(20)22(21(24)25)26-15-16-27-22/h12-13,17H,2-11,14-16H2,1H3
InChIKeyGMALCBKVVMEVME-UHFFFAOYSA-N
XLogP5.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.92
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 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one (CID 18889670) is 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one is CCCCCCCCCCCCN1C(=O)C2(OCCO2)c2cc(Br)ccc21.
What is the InChIKey of 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
The InChIKey is GMALCBKVVMEVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO3/c1-2-3-4-5-6-7-8-9-10-11-14-24-20-13-12-18(23)17-19(20)22(21(24)25)26-15-16-27-22/h12-13,17H,2-11,14-16H2,1H3.
What are the key properties of 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one?
5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one has a molecular weight of 438.41 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one is sourced from PubChem (CID 18889670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).