tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate

C25H25NO2 — CID 58999549

IUPACtert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate
SMILESC=C1CCc2cc(C3=C(c4ccncc4)CC(C(=O)OC(C)(C)C)=C3)ccc21
InChIInChI=1S/C25H25NO2/c1-16-5-6-18-13-19(7-8-21(16)18)23-15-20(24(27)28-25(2,3)4)14-22(23)17-9-11-26-12-10-17/h7-13,15H,1,5-6,14H2,2-4H3
InChIKeyRIIZOOVNTQTVNT-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate

tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 58999549) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate
PubChem CID58999549
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Nametert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate
SMILESC=C1CCc2cc(C3=C(c4ccncc4)CC(C(=O)OC(C)(C)C)=C3)ccc21
InChIInChI=1S/C25H25NO2/c1-16-5-6-18-13-19(7-8-21(16)18)23-15-20(24(27)28-25(2,3)4)14-22(23)17-9-11-26-12-10-17/h7-13,15H,1,5-6,14H2,2-4H3
InChIKeyRIIZOOVNTQTVNT-UHFFFAOYSA-N
XLogP5.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate (CID 58999549) is tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate is C=C1CCc2cc(C3=C(c4ccncc4)CC(C(=O)OC(C)(C)C)=C3)ccc21.
What is the InChIKey of tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is RIIZOOVNTQTVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-16-5-6-18-13-19(7-8-21(16)18)23-15-20(24(27)28-25(2,3)4)14-22(23)17-9-11-26-12-10-17/h7-13,15H,1,5-6,14H2,2-4H3.
What are the key properties of tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate?
tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylidene-2,3-dihydroinden-5-yl)-4-pyridin-4-ylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 58999549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).