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

C23H26N4O5S — CID 86268582

IUPAC4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1
InChIInChI=1S/C23H26N4O5S/c1-33(28,29)23(6-10-30-11-7-23)20-19-22(27-9-12-31-13-15(27)14-32-19)26-21(25-20)17-3-2-4-18-16(17)5-8-24-18/h2-5,8,15,24H,6-7,9-14H2,1H3
InChIKeyDPGRLMCPNILHCM-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.27
Rot. Bonds3

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

4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86268582) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86268582
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1
InChIInChI=1S/C23H26N4O5S/c1-33(28,29)23(6-10-30-11-7-23)20-19-22(27-9-12-31-13-15(27)14-32-19)26-21(25-20)17-3-2-4-18-16(17)5-8-24-18/h2-5,8,15,24H,6-7,9-14H2,1H3
InChIKeyDPGRLMCPNILHCM-UHFFFAOYSA-N
XLogP2.27
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86268582) is 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-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-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OCC2COCCN32)CCOCC1.
What is the InChIKey of 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is DPGRLMCPNILHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-33(28,29)23(6-10-30-11-7-23)20-19-22(27-9-12-31-13-15(27)14-32-19)26-21(25-20)17-3-2-4-18-16(17)5-8-24-18/h2-5,8,15,24H,6-7,9-14H2,1H3.
What are the key properties of 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 470.55 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86268582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).