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

C21H22N4O4S — CID 86268586

IUPAC4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-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)CC1
InChIInChI=1S/C21H22N4O4S/c1-30(26,27)21(6-7-21)18-17-20(25-9-10-28-11-13(25)12-29-17)24-19(23-18)15-3-2-4-16-14(15)5-8-22-16/h2-5,8,13,22H,6-7,9-12H2,1H3
InChIKeyPMKPKMWCXGVWRU-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.26
Rot. Bonds3

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

4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86268586) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-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-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86268586
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-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)CC1
InChIInChI=1S/C21H22N4O4S/c1-30(26,27)21(6-7-21)18-17-20(25-9-10-28-11-13(25)12-29-17)24-19(23-18)15-3-2-4-16-14(15)5-8-22-16/h2-5,8,13,22H,6-7,9-12H2,1H3
InChIKeyPMKPKMWCXGVWRU-UHFFFAOYSA-N
XLogP2.26
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-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-(1-methylsulfonylcyclopropyl)-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-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86268586) is 4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-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-(1-methylsulfonylcyclopropyl)-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-(1-methylsulfonylcyclopropyl)-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)CC1.
What is the InChIKey of 4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is PMKPKMWCXGVWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-30(26,27)21(6-7-21)18-17-20(25-9-10-28-11-13(25)12-29-17)24-19(23-18)15-3-2-4-16-14(15)5-8-22-16/h2-5,8,13,22H,6-7,9-12H2,1H3.
What are the key properties of 4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 426.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86268586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).