ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate

C23H19N3O2 — CID 69023196

IUPACethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3cccc4[nH]ccc34)cc2)c(C#N)cn1C
InChIInChI=1S/C23H19N3O2/c1-3-28-23(27)22-21(17(13-24)14-26(22)2)16-9-7-15(8-10-16)18-5-4-6-20-19(18)11-12-25-20/h4-12,14,25H,3H2,1-2H3
InChIKeyGKJBDJIYUNRLMX-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.89
Rot. Bonds4

About ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate

ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 69023196) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID69023196
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Nameethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3cccc4[nH]ccc34)cc2)c(C#N)cn1C
InChIInChI=1S/C23H19N3O2/c1-3-28-23(27)22-21(17(13-24)14-26(22)2)16-9-7-15(8-10-16)18-5-4-6-20-19(18)11-12-25-20/h4-12,14,25H,3H2,1-2H3
InChIKeyGKJBDJIYUNRLMX-UHFFFAOYSA-N
XLogP4.89
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate (CID 69023196) is ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3cccc4[nH]ccc34)cc2)c(C#N)cn1C.
What is the InChIKey of ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is GKJBDJIYUNRLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-3-28-23(27)22-21(17(13-24)14-26(22)2)16-9-7-15(8-10-16)18-5-4-6-20-19(18)11-12-25-20/h4-12,14,25H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69023196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).