methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate

C21H16N4O2 — CID 168548037

IUPACmethyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)20-19(23)15(11-22)12-25(20)16-7-4-6-13(9-16)18-10-14-5-2-3-8-17(14)24-18/h2-10,12,24H,23H2,1H3
InChIKeyIJRFZTLQJSMICF-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.87
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548037) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168548037
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Namemethyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)20-19(23)15(11-22)12-25(20)16-7-4-6-13(9-16)18-10-14-5-2-3-8-17(14)24-18/h2-10,12,24H,23H2,1H3
InChIKeyIJRFZTLQJSMICF-UHFFFAOYSA-N
XLogP3.87
TPSA96.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528
methyl 3-amino-4-cyano-1-[3-(1H-imidazol-5-yl)phenyl]pyrrole-2-carboxylate
CID 168546967
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]pyrrole-2-carboxylate
CID 168549136
methyl 3-amino-1-[3-(6-amino-1,3-benzothiazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548857
methyl 3-amino-4-cyano-1-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrole-2-carboxylate
CID 168547819
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-(1H-indol-2-yl)benzoate
CID 44577790

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate (CID 168548037) is methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is IJRFZTLQJSMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-27-21(26)20-19(23)15(11-22)12-25(20)16-7-4-6-13(9-16)18-10-14-5-2-3-8-17(14)24-18/h2-10,12,24H,23H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).