4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine

C21H17N5OS — CID 50992286

IUPAC4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc4ncccc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C21H17N5OS/c1-3-14(13-6-8-22-16(13)5-1)19-24-17-15-4-2-7-23-21(15)28-18(17)20(25-19)26-9-11-27-12-10-26/h1-8,22H,9-12H2
InChIKeyJPTHGOJMUTXDSM-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.22
Rot. Bonds2

About 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine

4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine (PubChem CID 50992286) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine.

Molecular Properties

Compound Name4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
PubChem CID50992286
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc4ncccc4c3n2)c2cc[nH]c2c1
InChIInChI=1S/C21H17N5OS/c1-3-14(13-6-8-22-16(13)5-1)19-24-17-15-4-2-7-23-21(15)28-18(17)20(25-19)26-9-11-27-12-10-26/h1-8,22H,9-12H2
InChIKeyJPTHGOJMUTXDSM-UHFFFAOYSA-N
XLogP4.22
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine with MolForge

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Related Compounds

Pictilisib
CID 17755052
(3R)-4-(2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl)-3-methylmorpholine
CID 46244454
PI-3065
CID 24937012
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
2-(1H-Indazol-4-yl)-6-(4-methyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11532472
2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023743
5-(6-(2-Aminopropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109014
2-[4-[[2-(6-fluoro-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 57506726
2-(1-(2-morpholinobenzyl)-4-phenyl-1H-imidazol-5-yl)thiazolo[5,4-d]pyrimidin-7-amine
CID 45375946
4-{4-[1-(Methylsulfonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl}-1H-indole
CID 46244173
4-[2-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)pyrimidin-4-yl]morpholine
CID 46244260

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
The IUPAC name of 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine (CID 50992286) is 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine.
What is the SMILES notation for 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
The canonical SMILES for 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine is c1cc(-c2nc(N3CCOCC3)c3sc4ncccc4c3n2)c2cc[nH]c2c1.
What is the InChIKey of 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
The InChIKey is JPTHGOJMUTXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS/c1-3-14(13-6-8-22-16(13)5-1)19-24-17-15-4-2-7-23-21(15)28-18(17)20(25-19)26-9-11-27-12-10-26/h1-8,22H,9-12H2.
What are the key properties of 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine?
4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine has a molecular weight of 387.47 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indol-4-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine is sourced from PubChem (CID 50992286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).