3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

C46H36N6O4 — CID 161315971

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc2c3c(c1)CCN3CCC2.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc2c3c(ccn3CCC2)c1
InChIInChI=1S/C23H19N3O2.C23H17N3O2/c2*27-22-19(15-10-13-4-3-8-26-9-7-14(11-15)21(13)26)20(23(28)25-22)17-12-24-18-6-2-1-5-16(17)18/h1-2,5-6,10-12,24H,3-4,7-9H2,(H,25,27,28);1-2,5-7,9-12,24H,3-4,8H2,(H,25,27,28)
InChIKeyVJMQTKWIYZOGKP-UHFFFAOYSA-N
MW736.83 g/mol
LogP6.68
Rot. Bonds4

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 161315971) has the molecular formula C46H36N6O4 and a molecular weight of 736.83 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID161315971
Molecular FormulaC46H36N6O4
Molecular Weight736.83 g/mol
Exact Mass736.28
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc2c3c(c1)CCN3CCC2.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc2c3c(ccn3CCC2)c1
InChIInChI=1S/C23H19N3O2.C23H17N3O2/c2*27-22-19(15-10-13-4-3-8-26-9-7-14(11-15)21(13)26)20(23(28)25-22)17-12-24-18-6-2-1-5-16(17)18/h1-2,5-6,10-12,24H,3-4,7-9H2,(H,25,27,28);1-2,5-7,9-12,24H,3-4,8H2,(H,25,27,28)
InChIKeyVJMQTKWIYZOGKP-UHFFFAOYSA-N
XLogP6.68
TPSA132.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione with MolForge

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Related Compounds

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
3-(1H-indol-3-yl)-4-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-3-pyridinyl]pyrrole-2,5-dione
CID 11510801
3-(6-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 5327725
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
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione
CID 10310592
3-(1H-indol-3-yl)-4-[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]pyrrole-2,5-dione
CID 150684800
3-(3-ethoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;N-methylmethanamine
CID 142139866
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-(1H-indol-3-yl)-4-(1H-pyrrol-2-yl)pyrrole-2,5-dione
CID 23650558
3-(1,4-benzodioxin-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 134998083
3-(cycloheptylideneamino)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10639498

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 161315971) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc2c3c(c1)CCN3CCC2.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc2c3c(ccn3CCC2)c1.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is VJMQTKWIYZOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C23H17N3O2/c2*27-22-19(15-10-13-4-3-8-26-9-7-14(11-15)21(13)26)20(23(28)25-22)17-12-24-18-6-2-1-5-16(17)18/h1-2,5-6,10-12,24H,3-4,7-9H2,(H,25,27,28);1-2,5-7,9-12,24H,3-4,8H2,(H,25,27,28).
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 736.83 g/mol, XLogP of 6.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 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-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 161315971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).