6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C30H27N3O — CID 3104873

IUPAC6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2
InChIInChI=1S/C30H27N3O/c1-29(2)23-13-7-9-15-25(23)32(3)30(29)19-31-28-22-12-6-5-11-21(22)26(18-27(28)34-30)33-17-16-20-10-4-8-14-24(20)33/h4-15,18-19H,16-17H2,1-3H3
InChIKeyPITZBBWQUBGWTD-UHFFFAOYSA-N
MW445.57 g/mol
LogP6.75
Rot. Bonds1

About 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 3104873) has the molecular formula C30H27N3O and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID3104873
Molecular FormulaC30H27N3O
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC Name6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2
InChIInChI=1S/C30H27N3O/c1-29(2)23-13-7-9-15-25(23)32(3)30(29)19-31-28-22-12-6-5-11-21(22)26(18-27(28)34-30)33-17-16-20-10-4-8-14-24(20)33/h4-15,18-19H,16-17H2,1-3H3
InChIKeyPITZBBWQUBGWTD-UHFFFAOYSA-N
XLogP6.75
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 3104873) is 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Nc1c(cc(N3CCc4ccccc43)c3ccccc13)O2.
What is the InChIKey of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is PITZBBWQUBGWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O/c1-29(2)23-13-7-9-15-25(23)32(3)30(29)19-31-28-22-12-6-5-11-21(22)26(18-27(28)34-30)33-17-16-20-10-4-8-14-24(20)33/h4-15,18-19H,16-17H2,1-3H3.
What are the key properties of 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 445.57 g/mol, XLogP of 6.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroindol-1-yl)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 3104873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).