6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C23H21BrN2O — CID 44540727

IUPAC6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2cc(CBr)ccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C23H21BrN2O/c1-22(2)18-10-8-15(13-24)12-19(18)26(3)23(22)14-25-21-17-7-5-4-6-16(17)9-11-20(21)27-23/h4-12,14H,13H2,1-3H3
InChIKeyHCZAVQLGDOGZQL-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.95
Rot. Bonds1

About 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 44540727) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID44540727
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2cc(CBr)ccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C23H21BrN2O/c1-22(2)18-10-8-15(13-24)12-19(18)26(3)23(22)14-25-21-17-7-5-4-6-16(17)9-11-20(21)27-23/h4-12,14H,13H2,1-3H3
InChIKeyHCZAVQLGDOGZQL-UHFFFAOYSA-N
XLogP5.95
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 44540727) is 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2cc(CBr)ccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is HCZAVQLGDOGZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O/c1-22(2)18-10-8-15(13-24)12-19(18)26(3)23(22)14-25-21-17-7-5-4-6-16(17)9-11-20(21)27-23/h4-12,14H,13H2,1-3H3.
What are the key properties of 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 421.34 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(bromomethyl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 44540727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).