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

C23H26N4O4S — CID 86268385

IUPAC6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)S(=O)(=O)C1CC1
InChIInChI=1S/C23H26N4O4S/c1-23(2,32(28,29)15-6-7-15)20-19-22(27-10-11-30-12-14(27)13-31-19)26-21(25-20)17-4-3-5-18-16(17)8-9-24-18/h3-5,8-9,14-15,24H,6-7,10-13H2,1-2H3
InChIKeyAEOPRKLLYCOWIZ-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.03
Rot. Bonds4

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

6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86268385) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86268385
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)S(=O)(=O)C1CC1
InChIInChI=1S/C23H26N4O4S/c1-23(2,32(28,29)15-6-7-15)20-19-22(27-10-11-30-12-14(27)13-31-19)26-21(25-20)17-4-3-5-18-16(17)8-9-24-18/h3-5,8-9,14-15,24H,6-7,10-13H2,1-2H3
InChIKeyAEOPRKLLYCOWIZ-UHFFFAOYSA-N
XLogP3.03
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-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 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86268385) is 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-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 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-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)nc2c1OCC1COCCN21)S(=O)(=O)C1CC1.
What is the InChIKey of 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is AEOPRKLLYCOWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2,32(28,29)15-6-7-15)20-19-22(27-10-11-30-12-14(27)13-31-19)26-21(25-20)17-4-3-5-18-16(17)8-9-24-18/h3-5,8-9,14-15,24H,6-7,10-13H2,1-2H3.
What are the key properties of 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 454.55 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropylsulfonylpropan-2-yl)-4-(1H-indol-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86268385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).