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

C32H32N2O — CID 20695097

IUPAC3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
SMILESCc1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C32H32N2O/c1-21(2)19-34-29-13-9-8-12-27(29)31(4,5)32(34)20-33-28-18-26(23-16-14-22(3)15-17-23)24-10-6-7-11-25(24)30(28)35-32/h6-18,20-21H,19H2,1-5H3
InChIKeyVPRSYKVXIJAQAA-UHFFFAOYSA-N
MW460.62 g/mol
LogP8.06
Rot. Bonds3

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

3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (PubChem CID 20695097) has the molecular formula C32H32N2O and a molecular weight of 460.62 g/mol. Its IUPAC name is 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
PubChem CID20695097
Molecular FormulaC32H32N2O
Molecular Weight460.62 g/mol
Exact Mass460.25
IUPAC Name3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
SMILESCc1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C32H32N2O/c1-21(2)19-34-29-13-9-8-12-27(29)31(4,5)32(34)20-33-28-18-26(23-16-14-22(3)15-17-23)24-10-6-7-11-25(24)30(28)35-32/h6-18,20-21H,19H2,1-5H3
InChIKeyVPRSYKVXIJAQAA-UHFFFAOYSA-N
XLogP8.06
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (CID 20695097) is 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] is Cc1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The InChIKey is VPRSYKVXIJAQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O/c1-21(2)19-34-29-13-9-8-12-27(29)31(4,5)32(34)20-33-28-18-26(23-16-14-22(3)15-17-23)24-10-6-7-11-25(24)30(28)35-32/h6-18,20-21H,19H2,1-5H3.
What are the key properties of 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] has a molecular weight of 460.62 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] is sourced from PubChem (CID 20695097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).