1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]

C34H30N2O2 — CID 58596596

IUPAC1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
SMILESCc1ccc2c3c(ccc2c1)OC1(C=N3)N(CCOc2ccccc2)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C34H30N2O2/c1-23-13-16-28-25(21-23)15-18-30-32(28)35-22-34(38-30)33(2,3)31-27-12-8-7-9-24(27)14-17-29(31)36(34)19-20-37-26-10-5-4-6-11-26/h4-18,21-22H,19-20H2,1-3H3
InChIKeyBGCLLIZDXXVYDB-UHFFFAOYSA-N
MW498.63 g/mol
LogP7.97
Rot. Bonds4

About 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]

1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] (PubChem CID 58596596) has the molecular formula C34H30N2O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine].

Molecular Properties

Compound Name1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
PubChem CID58596596
Molecular FormulaC34H30N2O2
Molecular Weight498.63 g/mol
Exact Mass498.23
IUPAC Name1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
SMILESCc1ccc2c3c(ccc2c1)OC1(C=N3)N(CCOc2ccccc2)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C34H30N2O2/c1-23-13-16-28-25(21-23)15-18-30-32(28)35-22-34(38-30)33(2,3)31-27-12-8-7-9-24(27)14-17-29(31)36(34)19-20-37-26-10-5-4-6-11-26/h4-18,21-22H,19-20H2,1-3H3
InChIKeyBGCLLIZDXXVYDB-UHFFFAOYSA-N
XLogP7.97
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The IUPAC name of 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] (CID 58596596) is 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine].
What is the SMILES notation for 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The canonical SMILES for 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] is Cc1ccc2c3c(ccc2c1)OC1(C=N3)N(CCOc2ccccc2)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The InChIKey is BGCLLIZDXXVYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2/c1-23-13-16-28-25(21-23)15-18-30-32(28)35-22-34(38-30)33(2,3)31-27-12-8-7-9-24(27)14-17-29(31)36(34)19-20-37-26-10-5-4-6-11-26/h4-18,21-22H,19-20H2,1-3H3.
What are the key properties of 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] has a molecular weight of 498.63 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] is sourced from PubChem (CID 58596596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).