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

C21H16N4O2 — CID 168549528

IUPACmethyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)20-19(23)15(11-22)12-25(20)16-8-6-13(7-9-16)18-10-14-4-2-3-5-17(14)24-18/h2-10,12,24H,23H2,1H3
InChIKeyKBLHNPKWPLZVSR-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.87
Rot. Bonds3

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

methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168549528) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168549528
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)20-19(23)15(11-22)12-25(20)16-8-6-13(7-9-16)18-10-14-4-2-3-5-17(14)24-18/h2-10,12,24H,23H2,1H3
InChIKeyKBLHNPKWPLZVSR-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-[3-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168548037
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
methyl 3-amino-4-cyano-1-[4-[3-(methylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547688
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546636
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate (CID 168549528) is methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is KBLHNPKWPLZVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-27-21(26)20-19(23)15(11-22)12-25(20)16-8-6-13(7-9-16)18-10-14-4-2-3-5-17(14)24-18/h2-10,12,24H,23H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(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-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168549528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).