ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate

C19H21N3O3 — CID 141146638

IUPACethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CC2)c2ccc(O)c(Cn3ccnc3)c12
InChIInChI=1S/C19H21N3O3/c1-3-25-19(24)17-12(2)22(13-4-5-13)15-6-7-16(23)14(18(15)17)10-21-9-8-20-11-21/h6-9,11,13,23H,3-5,10H2,1-2H3
InChIKeyWWKBXAJFRQUNRS-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.41
Rot. Bonds5

About ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate

ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate (PubChem CID 141146638) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate
PubChem CID141146638
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CC2)c2ccc(O)c(Cn3ccnc3)c12
InChIInChI=1S/C19H21N3O3/c1-3-25-19(24)17-12(2)22(13-4-5-13)15-6-7-16(23)14(18(15)17)10-21-9-8-20-11-21/h6-9,11,13,23H,3-5,10H2,1-2H3
InChIKeyWWKBXAJFRQUNRS-UHFFFAOYSA-N
XLogP3.41
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-1-cyclopropyl-2-[(3,4-difluorophenyl)sulfinylmethyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
CID 15956604
ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
CID 67242565
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate
CID 87872722
ethyl 1-cyclopropyl-5-hydroxy-4-(piperidin-1-ylmethyl)-2-[pyridin-2-yl(sulfanyl)methyl]indole-3-carboxylate;hydrochloride
CID 87872721
ethyl 1-cyclopropyl-4-[(dimethylamino)methyl]-2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxyindole-3-carboxylate
CID 59820757
ethyl 1-cyclopropyl-4-[(diaminomethylideneamino)methyl]-5-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]indole-3-carboxylate
CID 59820708
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfanylmethyl)indole-3-carboxylate
CID 59820756
ethyl 2-(benzenesulfinylmethyl)-6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methylindole-3-carboxylate;sulfuric acid
CID 172857690
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
ethyl 6-bromo-5-hydroxy-4-(imidazol-1-ylmethyl)-1-methyl-2-(2-phenylethylsulfinylmethyl)indole-3-carboxylate
CID 59820722
ethyl 3-(imidazol-1-ylmethyl)quinoxaline-2-carboxylate
CID 54020274

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate (CID 141146638) is ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(C2CC2)c2ccc(O)c(Cn3ccnc3)c12.
What is the InChIKey of ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?
The InChIKey is WWKBXAJFRQUNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-25-19(24)17-12(2)22(13-4-5-13)15-6-7-16(23)14(18(15)17)10-21-9-8-20-11-21/h6-9,11,13,23H,3-5,10H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate?
ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-5-hydroxy-4-(imidazol-1-ylmethyl)-2-methylindole-3-carboxylate is sourced from PubChem (CID 141146638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).