(10S)-4-(6-methoxy-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

C22H26N4O5S — CID 86270385

IUPAC(10S)-4-(6-methoxy-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
SMILESCOc1cc(-c2nc3c(c(C(C)(C)S(C)(=O)=O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C22H26N4O5S/c1-22(2,32(4,27)28)19-18-21(26-7-8-30-11-13(26)12-31-18)25-20(24-19)16-9-14(29-3)10-17-15(16)5-6-23-17/h5-6,9-10,13,23H,7-8,11-12H2,1-4H3/t13-/m0/s1
InChIKeyZSBKVDGAHDJYQD-ZDUSSCGKSA-N
MW458.54 g/mol
LogP2.51
Rot. Bonds4

About (10S)-4-(6-methoxy-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

(10S)-4-(6-methoxy-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 86270385) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (10S)-4-(6-methoxy-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(10S)-4-(6-methoxy-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 CID86270385
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name(10S)-4-(6-methoxy-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
SMILESCOc1cc(-c2nc3c(c(C(C)(C)S(C)(=O)=O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1
InChIInChI=1S/C22H26N4O5S/c1-22(2,32(4,27)28)19-18-21(26-7-8-30-11-13(26)12-31-18)25-20(24-19)16-9-14(29-3)10-17-15(16)5-6-23-17/h5-6,9-10,13,23H,7-8,11-12H2,1-4H3/t13-/m0/s1
InChIKeyZSBKVDGAHDJYQD-ZDUSSCGKSA-N
XLogP2.51
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S)-4-(6-methoxy-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 (10S)-4-(6-methoxy-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 (10S)-4-(6-methoxy-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 86270385) is (10S)-4-(6-methoxy-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 (10S)-4-(6-methoxy-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 (10S)-4-(6-methoxy-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 COc1cc(-c2nc3c(c(C(C)(C)S(C)(=O)=O)n2)OC[C@@H]2COCCN32)c2cc[nH]c2c1.
What is the InChIKey of (10S)-4-(6-methoxy-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 ZSBKVDGAHDJYQD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-22(2,32(4,27)28)19-18-21(26-7-8-30-11-13(26)12-31-18)25-20(24-19)16-9-14(29-3)10-17-15(16)5-6-23-17/h5-6,9-10,13,23H,7-8,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of (10S)-4-(6-methoxy-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?
(10S)-4-(6-methoxy-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 458.54 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-(6-methoxy-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 86270385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).