4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

C22H23N3O2S — CID 170792945

IUPAC4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESCCCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCCC5)ccc21
InChIInChI=1S/C22H23N3O2S/c1-2-11-24-12-10-14-13-15(8-9-17(14)24)25-21(26)19-16-6-4-3-5-7-18(16)28-20(19)23-22(25)27/h8-10,12-13H,2-7,11H2,1H3,(H,23,27)
InChIKeyFZLLBAUBDHUBND-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.37
Rot. Bonds3

About 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (PubChem CID 170792945) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
PubChem CID170792945
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESCCCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCCC5)ccc21
InChIInChI=1S/C22H23N3O2S/c1-2-11-24-12-10-14-13-15(8-9-17(14)24)25-21(26)19-16-6-4-3-5-7-18(16)28-20(19)23-22(25)27/h8-10,12-13H,2-7,11H2,1H3,(H,23,27)
InChIKeyFZLLBAUBDHUBND-UHFFFAOYSA-N
XLogP4.37
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (CID 170792945) is 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is CCCn1ccc2cc(-n3c(=O)[nH]c4sc5c(c4c3=O)CCCCC5)ccc21.
What is the InChIKey of 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The InChIKey is FZLLBAUBDHUBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-2-11-24-12-10-14-13-15(8-9-17(14)24)25-21(26)19-16-6-4-3-5-7-18(16)28-20(19)23-22(25)27/h8-10,12-13H,2-7,11H2,1H3,(H,23,27).
What are the key properties of 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione has a molecular weight of 393.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propylindol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 170792945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).