4-(6-methoxy-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

C24H28N4O6S — CID 86268798

IUPAC4-(6-methoxy-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
SMILESCOc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCC2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C24H28N4O6S/c1-31-16-11-18(17-3-6-25-19(17)12-16)22-26-21(24(35(2,29)30)4-8-32-9-5-24)20-23(27-22)28-7-10-33-13-15(28)14-34-20/h3,6,11-12,15,25H,4-5,7-10,13-14H2,1-2H3
InChIKeyFZURCBDEZPWMNN-UHFFFAOYSA-N
MW500.58 g/mol
LogP2.28
Rot. Bonds4

About 4-(6-methoxy-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-(6-methoxy-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 86268798) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-(6-methoxy-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-(6-methoxy-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 CID86268798
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Name4-(6-methoxy-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
SMILESCOc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCC2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C24H28N4O6S/c1-31-16-11-18(17-3-6-25-19(17)12-16)22-26-21(24(35(2,29)30)4-8-32-9-5-24)20-23(27-22)28-7-10-33-13-15(28)14-34-20/h3,6,11-12,15,25H,4-5,7-10,13-14H2,1-2H3
InChIKeyFZURCBDEZPWMNN-UHFFFAOYSA-N
XLogP2.28
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-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-(6-methoxy-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 86268798) is 4-(6-methoxy-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-(6-methoxy-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-(6-methoxy-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 COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCC2COCCN32)c2cc[nH]c2c1.
What is the InChIKey of 4-(6-methoxy-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 FZURCBDEZPWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c1-31-16-11-18(17-3-6-25-19(17)12-16)22-26-21(24(35(2,29)30)4-8-32-9-5-24)20-23(27-22)28-7-10-33-13-15(28)14-34-20/h3,6,11-12,15,25H,4-5,7-10,13-14H2,1-2H3.
What are the key properties of 4-(6-methoxy-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-(6-methoxy-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 500.58 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-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 86268798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).