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

C27H21N3O2S — CID 162035682

IUPAC3-(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
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1cccs1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H14N2O2S.C8H7N/c22-18-15(16(19(23)20-18)14-7-3-9-24-14)13-10-21-8-2-5-11-4-1-6-12(13)17(11)21;1-2-4-8-7(3-1)5-6-9-8/h1,3-4,6-7,9-10H,2,5,8H2,(H,20,22,23);1-6,9H
InChIKeyYWPOFGPIBMSPPR-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.38
Rot. Bonds2

About 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

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 (PubChem CID 162035682) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID162035682
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name3-(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
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1cccs1.c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H14N2O2S.C8H7N/c22-18-15(16(19(23)20-18)14-7-3-9-24-14)13-10-21-8-2-5-11-4-1-6-12(13)17(11)21;1-2-4-8-7(3-1)5-6-9-8/h1,3-4,6-7,9-10H,2,5,8H2,(H,20,22,23);1-6,9H
InChIKeyYWPOFGPIBMSPPR-UHFFFAOYSA-N
XLogP5.38
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)pyrrole-2,5-dione
CID 20729412
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
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrrole-2,5-dione
CID 89497240
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-(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
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-bromophenyl)-1,2-dihydropyrrol-3-one
CID 58329502
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1-methylindol-3-yl)furan-2,5-dione
CID 19696434
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(4-methylphenyl)-1,2-dihydropyrrol-3-one
CID 58329537
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
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)-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
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
CID 87450999

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-thiophen-2-ylpyrrole-2,5-dione;1H-indole?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1cccs1.c1ccc2[nH]ccc2c1.
What is the InChIKey of 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?
The InChIKey is YWPOFGPIBMSPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S.C8H7N/c22-18-15(16(19(23)20-18)14-7-3-9-24-14)13-10-21-8-2-5-11-4-1-6-12(13)17(11)21;1-2-4-8-7(3-1)5-6-9-8/h1,3-4,6-7,9-10H,2,5,8H2,(H,20,22,23);1-6,9H.
What are the key properties of 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?
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 has a molecular weight of 451.55 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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-thiophen-2-ylpyrrole-2,5-dione;1H-indole is sourced from PubChem (CID 162035682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).