1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]

C33H34N2O — CID 20695098

IUPAC1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
SMILESCc1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C33H34N2O/c1-22-15-17-23(18-16-22)26-19-28-30(25-12-8-7-11-24(25)26)36-33(20-34-28)32(5,6)27-13-9-10-14-29(27)35(33)21-31(2,3)4/h7-20H,21H2,1-6H3
InChIKeyHFMXCEQUDQTNMK-UHFFFAOYSA-N
MW474.65 g/mol
LogP8.45
Rot. Bonds2

About 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]

1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (PubChem CID 20695098) has the molecular formula C33H34N2O and a molecular weight of 474.65 g/mol. Its IUPAC name is 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].

Molecular Properties

Compound Name1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
PubChem CID20695098
Molecular FormulaC33H34N2O
Molecular Weight474.65 g/mol
Exact Mass474.27
IUPAC Name1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
SMILESCc1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C33H34N2O/c1-22-15-17-23(18-16-22)26-19-28-30(25-12-8-7-11-24(25)26)36-33(20-34-28)32(5,6)27-13-9-10-14-29(27)35(33)21-31(2,3)4/h7-20H,21H2,1-6H3
InChIKeyHFMXCEQUDQTNMK-UHFFFAOYSA-N
XLogP8.45
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The IUPAC name of 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (CID 20695098) is 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].
What is the SMILES notation for 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The canonical SMILES for 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] is Cc1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The InChIKey is HFMXCEQUDQTNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O/c1-22-15-17-23(18-16-22)26-19-28-30(25-12-8-7-11-24(25)26)36-33(20-34-28)32(5,6)27-13-9-10-14-29(27)35(33)21-31(2,3)4/h7-20H,21H2,1-6H3.
What are the key properties of 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] has a molecular weight of 474.65 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-dimethylpropyl)-3',3'-dimethyl-6-(4-methylphenyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] is sourced from PubChem (CID 20695098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).