ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride

C27H24ClN5O3 — CID 25186529

IUPACethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2oc(-c3nc4ccc(/C(N)=N/C(C)C)cc4[nH]3)cc2c2cc(C#N)ccc12.Cl
InChIInChI=1S/C27H23N5O3.ClH/c1-4-34-27(33)20-12-23-19(18-9-15(13-28)5-7-17(18)20)11-24(35-23)26-31-21-8-6-16(10-22(21)32-26)25(29)30-14(2)3;/h5-12,14H,4H2,1-3H3,(H2,29,30)(H,31,32);1H
InChIKeyLKCOPNIAGHYZJM-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.71
Rot. Bonds5

About ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride

ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride (PubChem CID 25186529) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride
PubChem CID25186529
Molecular FormulaC27H24ClN5O3
Molecular Weight501.97 g/mol
Exact Mass501.16
IUPAC Nameethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2oc(-c3nc4ccc(/C(N)=N/C(C)C)cc4[nH]3)cc2c2cc(C#N)ccc12.Cl
InChIInChI=1S/C27H23N5O3.ClH/c1-4-34-27(33)20-12-23-19(18-9-15(13-28)5-7-17(18)20)11-24(35-23)26-31-21-8-6-16(10-22(21)32-26)25(29)30-14(2)3;/h5-12,14H,4H2,1-3H3,(H2,29,30)(H,31,32);1H
InChIKeyLKCOPNIAGHYZJM-UHFFFAOYSA-N
XLogP5.71
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride (CID 25186529) is ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride is CCOC(=O)c1cc2oc(-c3nc4ccc(/C(N)=N/C(C)C)cc4[nH]3)cc2c2cc(C#N)ccc12.Cl.
What is the InChIKey of ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride?
The InChIKey is LKCOPNIAGHYZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3.ClH/c1-4-34-27(33)20-12-23-19(18-9-15(13-28)5-7-17(18)20)11-24(35-23)26-31-21-8-6-16(10-22(21)32-26)25(29)30-14(2)3;/h5-12,14H,4H2,1-3H3,(H2,29,30)(H,31,32);1H.
What are the key properties of ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride?
ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride has a molecular weight of 501.97 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzofuran-5-carboxylate;hydrochloride is sourced from PubChem (CID 25186529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).