5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C22H19ClN2O — CID 2817364

IUPAC5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C22H19ClN2O/c1-21(2)17-12-15(23)9-10-18(17)25(3)22(21)13-24-20-16-7-5-4-6-14(16)8-11-19(20)26-22/h4-13H,1-3H3
InChIKeyVODQUQTUKIYWSU-UHFFFAOYSA-N
MW362.86 g/mol
LogP5.71
Rot. Bonds

About 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 2817364) has the molecular formula C22H19ClN2O and a molecular weight of 362.86 g/mol. Its IUPAC name is 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID2817364
Molecular FormulaC22H19ClN2O
Molecular Weight362.86 g/mol
Exact Mass362.12
IUPAC Name5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C22H19ClN2O/c1-21(2)17-12-15(23)9-10-18(17)25(3)22(21)13-24-20-16-7-5-4-6-14(16)8-11-19(20)26-22/h4-13H,1-3H3
InChIKeyVODQUQTUKIYWSU-UHFFFAOYSA-N
XLogP5.71
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.86
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 2817364) is 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccc(Cl)cc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is VODQUQTUKIYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O/c1-21(2)17-12-15(23)9-10-18(17)25(3)22(21)13-24-20-16-7-5-4-6-14(16)8-11-19(20)26-22/h4-13H,1-3H3.
What are the key properties of 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 362.86 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 2817364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).