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

C24H18N2O3 — CID 19696434

IUPAC3-(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
SMILESCn1cc(C2=C(c3cn4c5c(cccc35)CCC4)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C24H18N2O3/c1-25-12-17(15-8-2-3-10-19(15)25)20-21(24(28)29-23(20)27)18-13-26-11-5-7-14-6-4-9-16(18)22(14)26/h2-4,6,8-10,12-13H,5,7,11H2,1H3
InChIKeyYPZMSLPJEXCATM-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.07
Rot. Bonds2

About 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

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 (PubChem CID 19696434) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID19696434
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name3-(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
SMILESCn1cc(C2=C(c3cn4c5c(cccc35)CCC4)C(=O)OC2=O)c2ccccc21
InChIInChI=1S/C24H18N2O3/c1-25-12-17(15-8-2-3-10-19(15)25)20-21(24(28)29-23(20)27)18-13-26-11-5-7-14-6-4-9-16(18)22(14)26/h2-4,6,8-10,12-13H,5,7,11H2,1H3
InChIKeyYPZMSLPJEXCATM-UHFFFAOYSA-N
XLogP4.07
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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-(1-methylindol-3-yl)furan-2,5-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C2=C(c3cn4c5c(cccc35)CCC4)C(=O)OC2=O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is YPZMSLPJEXCATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-25-12-17(15-8-2-3-10-19(15)25)20-21(24(28)29-23(20)27)18-13-26-11-5-7-14-6-4-9-16(18)22(14)26/h2-4,6,8-10,12-13H,5,7,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 382.42 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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-(1-methylindol-3-yl)furan-2,5-dione is sourced from PubChem (CID 19696434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).