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

C24H19N3O3 — CID 22556672

IUPAC3-(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
SMILESCOc1cc2c3c(c1)c(C1=C(c4c[nH]c5ccccc45)C(=O)NC1=O)cn3CCC2
InChIInChI=1S/C24H19N3O3/c1-30-14-9-13-5-4-8-27-12-18(16(10-14)22(13)27)21-20(23(28)26-24(21)29)17-11-25-19-7-3-2-6-15(17)19/h2-3,6-7,9-12,25H,4-5,8H2,1H3,(H,26,28,29)
InChIKeyRFLLJUBERQGNEK-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.64
Rot. Bonds3

About 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

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 (PubChem CID 22556672) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID22556672
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name3-(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
SMILESCOc1cc2c3c(c1)c(C1=C(c4c[nH]c5ccccc45)C(=O)NC1=O)cn3CCC2
InChIInChI=1S/C24H19N3O3/c1-30-14-9-13-5-4-8-27-12-18(16(10-14)22(13)27)21-20(23(28)26-24(21)29)17-11-25-19-7-3-2-6-15(17)19/h2-3,6-7,9-12,25H,4-5,8H2,1H3,(H,26,28,29)
InChIKeyRFLLJUBERQGNEK-UHFFFAOYSA-N
XLogP3.64
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c3c(c1)c(C1=C(c4c[nH]c5ccccc45)C(=O)NC1=O)cn3CCC2.
What is the InChIKey of 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?
The InChIKey is RFLLJUBERQGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-30-14-9-13-5-4-8-27-12-18(16(10-14)22(13)27)21-20(23(28)26-24(21)29)17-11-25-19-7-3-2-6-15(17)19/h2-3,6-7,9-12,25H,4-5,8H2,1H3,(H,26,28,29).
What are the key properties of 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?
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 has a molecular weight of 397.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22556672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).