5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]

C23H22N2O2 — CID 102307709

IUPAC5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3cc4ccccc4cc3O1)N2C
InChIInChI=1S/C23H22N2O2/c1-22(2)18-13-17(26-4)9-10-20(18)25(3)23(22)14-24-19-11-15-7-5-6-8-16(15)12-21(19)27-23/h5-14H,1-4H3
InChIKeyDPGYRMHGKIEUAW-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.07
Rot. Bonds1

About 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]

5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] (PubChem CID 102307709) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole].

Molecular Properties

Compound Name5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
PubChem CID102307709
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3cc4ccccc4cc3O1)N2C
InChIInChI=1S/C23H22N2O2/c1-22(2)18-13-17(26-4)9-10-20(18)25(3)23(22)14-24-19-11-15-7-5-6-8-16(15)12-21(19)27-23/h5-14H,1-4H3
InChIKeyDPGYRMHGKIEUAW-UHFFFAOYSA-N
XLogP5.07
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
The IUPAC name of 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] (CID 102307709) is 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole].
What is the SMILES notation for 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
The canonical SMILES for 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] is COc1ccc2c(c1)C(C)(C)C1(C=Nc3cc4ccccc4cc3O1)N2C.
What is the InChIKey of 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
The InChIKey is DPGYRMHGKIEUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-22(2)18-13-17(26-4)9-10-20(18)25(3)23(22)14-24-19-11-15-7-5-6-8-16(15)12-21(19)27-23/h5-14H,1-4H3.
What are the key properties of 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole]?
5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] has a molecular weight of 358.44 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methoxy-1',3',3'-trimethylspiro[benzo[g][1,4]benzoxazine-2,2'-indole] is sourced from PubChem (CID 102307709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).