methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate

C18H16ClN3O3 — CID 168546275

IUPACmethyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
SMILESCCc1oc2c(Cl)cc(-n3cc(C#N)c(N)c3C(=O)OC)cc2c1C
InChIInChI=1S/C18H16ClN3O3/c1-4-14-9(2)12-5-11(6-13(19)17(12)25-14)22-8-10(7-20)15(21)16(22)18(23)24-3/h5-6,8H,4,21H2,1-3H3
InChIKeyVJNPMYPQHBBCRY-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.99
Rot. Bonds3

About methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168546275) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
PubChem CID168546275
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Namemethyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
SMILESCCc1oc2c(Cl)cc(-n3cc(C#N)c(N)c3C(=O)OC)cc2c1C
InChIInChI=1S/C18H16ClN3O3/c1-4-14-9(2)12-5-11(6-13(19)17(12)25-14)22-8-10(7-20)15(21)16(22)18(23)24-3/h5-6,8H,4,21H2,1-3H3
InChIKeyVJNPMYPQHBBCRY-UHFFFAOYSA-N
XLogP3.99
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-1-(7-chloro-2-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168547290
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 1-(4-acetamido-3-chloro-5-fluorophenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547115
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate (CID 168546275) is methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate is CCc1oc2c(Cl)cc(-n3cc(C#N)c(N)c3C(=O)OC)cc2c1C.
What is the InChIKey of methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is VJNPMYPQHBBCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-4-14-9(2)12-5-11(6-13(19)17(12)25-14)22-8-10(7-20)15(21)16(22)18(23)24-3/h5-6,8H,4,21H2,1-3H3.
What are the key properties of methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 357.80 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).