3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]

C34H36N2O — CID 20695099

IUPAC3',3',4',7'-tetramethyl-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)c3c(C)ccc(C)c3C2(C)C)cc1
InChIInChI=1S/C34H36N2O/c1-21(2)19-36-31-24(5)15-14-23(4)30(31)33(6,7)34(36)20-35-29-18-28(25-16-12-22(3)13-17-25)26-10-8-9-11-27(26)32(29)37-34/h8-18,20-21H,19H2,1-7H3
InChIKeyXVHYUCIAFMBRMU-UHFFFAOYSA-N
MW488.68 g/mol
LogP8.68
Rot. Bonds3

About 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]

3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (PubChem CID 20695099) has the molecular formula C34H36N2O and a molecular weight of 488.68 g/mol. Its IUPAC name is 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].

Molecular Properties

Compound Name3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]
PubChem CID20695099
Molecular FormulaC34H36N2O
Molecular Weight488.68 g/mol
Exact Mass488.28
IUPAC Name3',3',4',7'-tetramethyl-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)c3c(C)ccc(C)c3C2(C)C)cc1
InChIInChI=1S/C34H36N2O/c1-21(2)19-36-31-24(5)15-14-23(4)30(31)33(6,7)34(36)20-35-29-18-28(25-16-12-22(3)13-17-25)26-10-8-9-11-27(26)32(29)37-34/h8-18,20-21H,19H2,1-7H3
InChIKeyXVHYUCIAFMBRMU-UHFFFAOYSA-N
XLogP8.68
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The IUPAC name of 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] (CID 20695099) is 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole].
What is the SMILES notation for 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The canonical SMILES for 3',3',4',7'-tetramethyl-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)c3c(C)ccc(C)c3C2(C)C)cc1.
What is the InChIKey of 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
The InChIKey is XVHYUCIAFMBRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O/c1-21(2)19-36-31-24(5)15-14-23(4)30(31)33(6,7)34(36)20-35-29-18-28(25-16-12-22(3)13-17-25)26-10-8-9-11-27(26)32(29)37-34/h8-18,20-21H,19H2,1-7H3.
What are the key properties of 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]?
3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] has a molecular weight of 488.68 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',4',7'-tetramethyl-6-(4-methylphenyl)-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole] is sourced from PubChem (CID 20695099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).