diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate

C23H29N3O4 — CID 15461983

IUPACdiethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C#N)c1ccc2c(CC)nn(C3CCCC3)c2c1
InChIInChI=1S/C23H29N3O4/c1-4-19-17-12-11-15(13-20(17)26(25-19)16-9-7-8-10-16)18(14-24)21(22(27)29-5-2)23(28)30-6-3/h11-13,16,18,21H,4-10H2,1-3H3
InChIKeyNOLHFRHKFDDAOY-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.06
Rot. Bonds8

About diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate

diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate (PubChem CID 15461983) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate
PubChem CID15461983
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namediethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C#N)c1ccc2c(CC)nn(C3CCCC3)c2c1
InChIInChI=1S/C23H29N3O4/c1-4-19-17-12-11-15(13-20(17)26(25-19)16-9-7-8-10-16)18(14-24)21(22(27)29-5-2)23(28)30-6-3/h11-13,16,18,21H,4-10H2,1-3H3
InChIKeyNOLHFRHKFDDAOY-UHFFFAOYSA-N
XLogP4.06
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate (CID 15461983) is diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C#N)c1ccc2c(CC)nn(C3CCCC3)c2c1.
What is the InChIKey of diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate?
The InChIKey is NOLHFRHKFDDAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-19-17-12-11-15(13-20(17)26(25-19)16-9-7-8-10-16)18(14-24)21(22(27)29-5-2)23(28)30-6-3/h11-13,16,18,21H,4-10H2,1-3H3.
What are the key properties of diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate?
diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate has a molecular weight of 411.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[cyano-(1-cyclopentyl-3-ethylindazol-6-yl)methyl]propanedioate is sourced from PubChem (CID 15461983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).