4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C25H21N5O2 — CID 86269407

IUPAC4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESc1cc(-c2nc(-c3cccc4[nH]ccc34)c3c(n2)N2CCOCC2CO3)c2cc[nH]c2c1
InChIInChI=1S/C25H21N5O2/c1-3-18(16-7-9-26-20(16)5-1)22-23-25(30-11-12-31-13-15(30)14-32-23)29-24(28-22)19-4-2-6-21-17(19)8-10-27-21/h1-10,15,26-27H,11-14H2
InChIKeyDYBROFXFBNCCFM-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.37
Rot. Bonds2

About 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86269407) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86269407
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESc1cc(-c2nc(-c3cccc4[nH]ccc34)c3c(n2)N2CCOCC2CO3)c2cc[nH]c2c1
InChIInChI=1S/C25H21N5O2/c1-3-18(16-7-9-26-20(16)5-1)22-23-25(30-11-12-31-13-15(30)14-32-23)29-24(28-22)19-4-2-6-21-17(19)8-10-27-21/h1-10,15,26-27H,11-14H2
InChIKeyDYBROFXFBNCCFM-UHFFFAOYSA-N
XLogP4.37
TPSA79.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86269407) is 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is c1cc(-c2nc(-c3cccc4[nH]ccc34)c3c(n2)N2CCOCC2CO3)c2cc[nH]c2c1.
What is the InChIKey of 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is DYBROFXFBNCCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-3-18(16-7-9-26-20(16)5-1)22-23-25(30-11-12-31-13-15(30)14-32-23)29-24(28-22)19-4-2-6-21-17(19)8-10-27-21/h1-10,15,26-27H,11-14H2.
What are the key properties of 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 423.48 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86269407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).