3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C27H22N2O — CID 3007725

IUPAC3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCC1(C)c2ccccc2N(c2ccccc2)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C27H22N2O/c1-26(2)22-14-8-9-15-23(22)29(20-11-4-3-5-12-20)27(26)18-28-25-21-13-7-6-10-19(21)16-17-24(25)30-27/h3-18H,1-2H3
InChIKeyMNIXRUFBFSINNZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP6.76
Rot. Bonds1

About 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 3007725) has the molecular formula C27H22N2O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID3007725
Molecular FormulaC27H22N2O
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Name3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCC1(C)c2ccccc2N(c2ccccc2)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C27H22N2O/c1-26(2)22-14-8-9-15-23(22)29(20-11-4-3-5-12-20)27(26)18-28-25-21-13-7-6-10-19(21)16-17-24(25)30-27/h3-18H,1-2H3
InChIKeyMNIXRUFBFSINNZ-UHFFFAOYSA-N
XLogP6.76
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 3007725) is 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CC1(C)c2ccccc2N(c2ccccc2)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is MNIXRUFBFSINNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O/c1-26(2)22-14-8-9-15-23(22)29(20-11-4-3-5-12-20)27(26)18-28-25-21-13-7-6-10-19(21)16-17-24(25)30-27/h3-18H,1-2H3.
What are the key properties of 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 390.49 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-1'-phenylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 3007725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).