(10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C21H24N4O4S — CID 86267769

IUPAC(10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O
InChIInChI=1S/C21H24N4O4S/c1-21(2,30(3,26)27)18-17-20(25-9-10-28-11-13(25)12-29-17)24-19(23-18)15-5-4-6-16-14(15)7-8-22-16/h4-8,13,22H,9-12H2,1-3H3/t13-/m1/s1
InChIKeyICGQRAFLTAMCFH-CYBMUJFWSA-N
MW428.51 g/mol
LogP2.50
Rot. Bonds3

About (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86267769) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86267769
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O
InChIInChI=1S/C21H24N4O4S/c1-21(2,30(3,26)27)18-17-20(25-9-10-28-11-13(25)12-29-17)24-19(23-18)15-5-4-6-16-14(15)7-8-22-16/h4-8,13,22H,9-12H2,1-3H3/t13-/m1/s1
InChIKeyICGQRAFLTAMCFH-CYBMUJFWSA-N
XLogP2.50
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-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 (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86267769) is (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O.
What is the InChIKey of (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is ICGQRAFLTAMCFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-21(2,30(3,26)27)18-17-20(25-9-10-28-11-13(25)12-29-17)24-19(23-18)15-5-4-6-16-14(15)7-8-22-16/h4-8,13,22H,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 428.51 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-(1H-indol-4-yl)-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86267769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).