ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

C20H19N3O3 — CID 22902257

IUPACethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(C#N)cc23)c(C(C)=O)c1C
InChIInChI=1S/C20H19N3O3/c1-4-26-20(25)19-11(2)18(12(3)24)17(23-19)8-14-10-22-16-6-5-13(9-21)7-15(14)16/h5-7,10,22-23H,4,8H2,1-3H3
InChIKeyJFPSLBNPSZIVCY-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.65
Rot. Bonds5

About ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 22902257) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID22902257
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(C#N)cc23)c(C(C)=O)c1C
InChIInChI=1S/C20H19N3O3/c1-4-26-20(25)19-11(2)18(12(3)24)17(23-19)8-14-10-22-16-6-5-13(9-21)7-15(14)16/h5-7,10,22-23H,4,8H2,1-3H3
InChIKeyJFPSLBNPSZIVCY-UHFFFAOYSA-N
XLogP3.65
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate
CID 10359772
ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 22902292
ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 101036410
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
3-acetyl-1H-indole-5-carbonitrile
CID 28505
ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 15321207
ethyl 4-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-hydroxy-1,10-dimethyl-3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylate
CID 10052698
(5-cyano-1H-indol-3-yl) 3-methylbutanoate
CID 174468857
3-(pyridin-4-ylmethyl)-1H-indole-5-carbonitrile
CID 11230037
ethyl 2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 90646796
ethyl 2-[2-[4-(5-cyano-1H-indol-3-yl)butyl-methylamino]ethyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 141414299
ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate
CID 10257156

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 22902257) is ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(C#N)cc23)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is JFPSLBNPSZIVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-4-26-20(25)19-11(2)18(12(3)24)17(23-19)8-14-10-22-16-6-5-13(9-21)7-15(14)16/h5-7,10,22-23H,4,8H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22902257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).