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

C20H22N2O3 — CID 10359772

IUPACethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(C)cc23)c(C(C)=O)c1C
InChIInChI=1S/C20H22N2O3/c1-5-25-20(24)19-12(3)18(13(4)23)17(22-19)9-14-10-21-16-7-6-11(2)8-15(14)16/h6-8,10,21-22H,5,9H2,1-4H3
InChIKeyAQZSMXZGGQMLRG-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.08
Rot. Bonds5

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

ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 10359772) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID10359772
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(C)cc23)c(C(C)=O)c1C
InChIInChI=1S/C20H22N2O3/c1-5-25-20(24)19-12(3)18(13(4)23)17(22-19)9-14-10-21-16-7-6-11(2)8-15(14)16/h6-8,10,21-22H,5,9H2,1-4H3
InChIKeyAQZSMXZGGQMLRG-UHFFFAOYSA-N
XLogP4.08
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 22902292
ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 22902257
ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 101036410
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
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
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
ethyl 2-(3,5-dimethyl-1H-indol-2-yl)acetate
CID 91665749
ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride
CID 90485840
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
ethyl 2-amino-2-(5-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 78166336

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate (CID 10359772) is ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(C)cc23)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is AQZSMXZGGQMLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-5-25-20(24)19-12(3)18(13(4)23)17(22-19)9-14-10-21-16-7-6-11(2)8-15(14)16/h6-8,10,21-22H,5,9H2,1-4H3.
What are the key properties of ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3-methyl-5-[(5-methyl-1H-indol-3-yl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).