3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane

C51H48N6O5S2 — CID 158898398

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane
SMILESC1CCOC1.COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=S)Cc1c[nH]c2ccccc12.O=C1NC(=S)C(c2c[nH]c3ccccc23)=C1c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C23H17N3OS.C14H13NO3.C10H10N2S.C4H8O/c27-22-19(17-12-26-10-4-6-13-5-3-8-15(17)21(13)26)20(23(28)25-22)16-11-24-18-9-2-1-7-14(16)18;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9;1-2-4-5-3-1/h1-3,5,7-9,11-12,24H,4,6,10H2,(H,25,27,28);2,4,6,8H,3,5,7H2,1H3;1-4,6,12H,5H2,(H2,11,13);1-4H2
InChIKeyJFCUPPYJQZTOTN-UHFFFAOYSA-N
MW889.12 g/mol
LogP9.17
Rot. Bonds6

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane (PubChem CID 158898398) has the molecular formula C51H48N6O5S2 and a molecular weight of 889.12 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane
PubChem CID158898398
Molecular FormulaC51H48N6O5S2
Molecular Weight889.12 g/mol
Exact Mass888.31
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane
SMILESC1CCOC1.COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=S)Cc1c[nH]c2ccccc12.O=C1NC(=S)C(c2c[nH]c3ccccc23)=C1c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C23H17N3OS.C14H13NO3.C10H10N2S.C4H8O/c27-22-19(17-12-26-10-4-6-13-5-3-8-15(17)21(13)26)20(23(28)25-22)16-11-24-18-9-2-1-7-14(16)18;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9;1-2-4-5-3-1/h1-3,5,7-9,11-12,24H,4,6,10H2,(H,25,27,28);2,4,6,8H,3,5,7H2,1H3;1-4,6,12H,5H2,(H2,11,13);1-4H2
InChIKeyJFCUPPYJQZTOTN-UHFFFAOYSA-N
XLogP9.17
TPSA149.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 59.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane with MolForge

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Related Compounds

2-(1H-indol-3-yl)acetamide;3-(1H-indol-3-yl)-4-(10-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione;methyl 2-(10-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-oxoacetate;oxolane
CID 158306890
3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;bis(2-(1H-indol-3-yl)acetamide);bis(methyl 2-(1H-indol-3-yl)-2-oxoacetate)
CID 159868233
3-(1H-indol-3-yl)-4-(6-methoxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrrole-2,5-dione
CID 22556672
3-(1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-4-(6-bromo-1H-indol-3-yl)pyrrole-2,5-dione
CID 22556855
dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate
CID 59470965
3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;(3R,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 162241566
methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate
CID 118520349
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-thiophen-2-ylpyrrole-2,5-dione;1H-indole
CID 162035682
3-(9,9-dioxo-9λ6-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22556849
[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,5-dihydroxy-4-(1H-indol-3-yl)pyrrol-1-yl]methyl pyridine-4-carboxylate
CID 91472951
N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)indol-7-yl]acetamide
CID 22410598
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
CID 151508266

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane (CID 158898398) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane is C1CCOC1.COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=S)Cc1c[nH]c2ccccc12.O=C1NC(=S)C(c2c[nH]c3ccccc23)=C1c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane?
The InChIKey is JFCUPPYJQZTOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS.C14H13NO3.C10H10N2S.C4H8O/c27-22-19(17-12-26-10-4-6-13-5-3-8-15(17)21(13)26)20(23(28)25-22)16-11-24-18-9-2-1-7-14(16)18;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9;1-2-4-5-3-1/h1-3,5,7-9,11-12,24H,4,6,10H2,(H,25,27,28);2,4,6,8H,3,5,7H2,1H3;1-4,6,12H,5H2,(H2,11,13);1-4H2.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane has a molecular weight of 889.12 g/mol, XLogP of 9.17, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrol-2-one;2-(1H-indol-3-yl)ethanethioamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate;oxolane is sourced from PubChem (CID 158898398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).