4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

C25H30N4O6S — CID 86269001

IUPAC4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCOc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCCC2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C25H30N4O6S/c1-32-17-13-19(18-3-7-26-20(18)14-17)23-27-22(25(36(2,30)31)5-10-33-11-6-25)21-24(28-23)29-8-12-34-15-16(29)4-9-35-21/h3,7,13-14,16,26H,4-6,8-12,15H2,1-2H3
InChIKeyHABHYNQEAPJBHK-UHFFFAOYSA-N
MW514.60 g/mol
LogP2.67
Rot. Bonds4

About 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene

4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (PubChem CID 86269001) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.

Molecular Properties

Compound Name4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
PubChem CID86269001
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
SMILESCOc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCCC2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C25H30N4O6S/c1-32-17-13-19(18-3-7-26-20(18)14-17)23-27-22(25(36(2,30)31)5-10-33-11-6-25)21-24(28-23)29-8-12-34-15-16(29)4-9-35-21/h3,7,13-14,16,26H,4-6,8-12,15H2,1-2H3
InChIKeyHABHYNQEAPJBHK-UHFFFAOYSA-N
XLogP2.67
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.67
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)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The IUPAC name of 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene (CID 86269001) is 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene.
What is the SMILES notation for 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The canonical SMILES for 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is COc1cc(-c2nc3c(c(C4(S(C)(=O)=O)CCOCC4)n2)OCCC2COCCN32)c2cc[nH]c2c1.
What is the InChIKey of 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
The InChIKey is HABHYNQEAPJBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-32-17-13-19(18-3-7-26-20(18)14-17)23-27-22(25(36(2,30)31)5-10-33-11-6-25)21-24(28-23)29-8-12-34-15-16(29)4-9-35-21/h3,7,13-14,16,26H,4-6,8-12,15H2,1-2H3.
What are the key properties of 4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene?
4-(6-methoxy-1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene has a molecular weight of 514.60 g/mol, XLogP of 2.67, 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)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene is sourced from PubChem (CID 86269001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).