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

C23H27N5O4S — CID 86267352

IUPAC(10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-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)nc3c2OC[C@@H]2COCCN32)CCNCC1
InChIInChI=1S/C23H27N5O4S/c1-33(29,30)23(6-9-24-10-7-23)20-19-22(28-11-12-31-13-15(28)14-32-19)27-21(26-20)17-3-2-4-18-16(17)5-8-25-18/h2-5,8,15,24-25H,6-7,9-14H2,1H3/t15-/m0/s1
InChIKeySUMVQIUIEIYUFH-HNNXBMFYSA-N
MW469.57 g/mol
LogP1.85
Rot. Bonds3

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

(10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86267352) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86267352
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-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)nc3c2OC[C@@H]2COCCN32)CCNCC1
InChIInChI=1S/C23H27N5O4S/c1-33(29,30)23(6-9-24-10-7-23)20-19-22(28-11-12-31-13-15(28)14-32-19)27-21(26-20)17-3-2-4-18-16(17)5-8-25-18/h2-5,8,15,24-25H,6-7,9-14H2,1H3/t15-/m0/s1
InChIKeySUMVQIUIEIYUFH-HNNXBMFYSA-N
XLogP1.85
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-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 (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86267352) is (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-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 (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-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)nc3c2OC[C@@H]2COCCN32)CCNCC1.
What is the InChIKey of (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is SUMVQIUIEIYUFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-33(29,30)23(6-9-24-10-7-23)20-19-22(28-11-12-31-13-15(28)14-32-19)27-21(26-20)17-3-2-4-18-16(17)5-8-25-18/h2-5,8,15,24-25H,6-7,9-14H2,1H3/t15-/m0/s1.
What are the key properties of (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 469.57 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86267352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).