methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate

C17H17N5O2 — CID 168547229

IUPACmethyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
SMILESCCc1nc2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc2n1C
InChIInChI=1S/C17H17N5O2/c1-4-14-20-12-7-11(5-6-13(12)21(14)2)22-9-10(8-18)15(19)16(22)17(23)24-3/h5-7,9H,4,19H2,1-3H3
InChIKeyUHRLJQGJPYXCSA-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.17
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate (PubChem CID 168547229) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
PubChem CID168547229
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Namemethyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate
SMILESCCc1nc2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc2n1C
InChIInChI=1S/C17H17N5O2/c1-4-14-20-12-7-11(5-6-13(12)21(14)2)22-9-10(8-18)15(19)16(22)17(23)24-3/h5-7,9H,4,19H2,1-3H3
InChIKeyUHRLJQGJPYXCSA-UHFFFAOYSA-N
XLogP2.17
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 1-(2-acetamido-1,3-benzothiazol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168548994
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-(3-methyl-4-oxoquinazolin-6-yl)pyrrole-2-carboxylate
CID 168549431
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-4-cyano-1-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
CID 168546768
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate (CID 168547229) is methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate is CCc1nc2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc2n1C.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate?
The InChIKey is UHRLJQGJPYXCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-4-14-20-12-7-11(5-6-13(12)21(14)2)22-9-10(8-18)15(19)16(22)17(23)24-3/h5-7,9H,4,19H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2-ethyl-1-methylbenzimidazol-5-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).