4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H25N3O2 — CID 5204586

IUPAC4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1C(C)(C)C
InChIInChI=1S/C23H25N3O2/c1-13-17(16-7-5-6-8-18(16)25(13)23(2,3)4)12-24-26-21(27)19-14-9-10-15(11-14)20(19)22(26)28/h5-10,12,14-15,19-20H,11H2,1-4H3
InChIKeyKNNJJXIHXFLTEY-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.85
Rot. Bonds2

About 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5204586) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5204586
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1C(C)(C)C
InChIInChI=1S/C23H25N3O2/c1-13-17(16-7-5-6-8-18(16)25(13)23(2,3)4)12-24-26-21(27)19-14-9-10-15(11-14)20(19)22(26)28/h5-10,12,14-15,19-20H,11H2,1-4H3
InChIKeyKNNJJXIHXFLTEY-UHFFFAOYSA-N
XLogP3.85
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5204586) is 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1C(C)(C)C.
What is the InChIKey of 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KNNJJXIHXFLTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-13-17(16-7-5-6-8-18(16)25(13)23(2,3)4)12-24-26-21(27)19-14-9-10-15(11-14)20(19)22(26)28/h5-10,12,14-15,19-20H,11H2,1-4H3.
What are the key properties of 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 375.47 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyl-2-methylindol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5204586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).