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

C24H20N4O2S — CID 170793003

IUPAC4-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1-c1cc(-c2cccnc2)c2[nH]ccc2c1)CCCCC3
InChIInChI=1S/C24H20N4O2S/c29-23-20-17-6-2-1-3-7-19(17)31-22(20)27-24(30)28(23)16-11-14-8-10-26-21(14)18(12-16)15-5-4-9-25-13-15/h4-5,8-13,26H,1-3,6-7H2,(H,27,30)
InChIKeyNMZSWRXOMQNWGM-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.55
Rot. Bonds2

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

4-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (PubChem CID 170793003) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-(7-pyridin-3-yl-1H-indol-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-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
PubChem CID170793003
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name4-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1-c1cc(-c2cccnc2)c2[nH]ccc2c1)CCCCC3
InChIInChI=1S/C24H20N4O2S/c29-23-20-17-6-2-1-3-7-19(17)31-22(20)27-24(30)28(23)16-11-14-8-10-26-21(14)18(12-16)15-5-4-9-25-13-15/h4-5,8-13,26H,1-3,6-7H2,(H,27,30)
InChIKeyNMZSWRXOMQNWGM-UHFFFAOYSA-N
XLogP4.55
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-pyridin-3-yl-1H-indol-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-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (CID 170793003) is 4-(7-pyridin-3-yl-1H-indol-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-(7-pyridin-3-yl-1H-indol-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-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is O=c1[nH]c2sc3c(c2c(=O)n1-c1cc(-c2cccnc2)c2[nH]ccc2c1)CCCCC3.
What is the InChIKey of 4-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The InChIKey is NMZSWRXOMQNWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-23-20-17-6-2-1-3-7-19(17)31-22(20)27-24(30)28(23)16-11-14-8-10-26-21(14)18(12-16)15-5-4-9-25-13-15/h4-5,8-13,26H,1-3,6-7H2,(H,27,30).
What are the key properties of 4-(7-pyridin-3-yl-1H-indol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
4-(7-pyridin-3-yl-1H-indol-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 428.52 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-pyridin-3-yl-1H-indol-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 170793003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).