ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate

C19H20N2O3 — CID 22902292

IUPACethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccccc23)c(C(C)=O)c1C
InChIInChI=1S/C19H20N2O3/c1-4-24-19(23)18-11(2)17(12(3)22)16(21-18)9-13-10-20-15-8-6-5-7-14(13)15/h5-8,10,20-21H,4,9H2,1-3H3
InChIKeyJRQTVHBUPBAWKS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.77
Rot. Bonds5

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

ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 22902292) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID22902292
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nameethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccccc23)c(C(C)=O)c1C
InChIInChI=1S/C19H20N2O3/c1-4-24-19(23)18-11(2)17(12(3)22)16(21-18)9-13-10-20-15-8-6-5-7-14(13)15/h5-8,10,20-21H,4,9H2,1-3H3
InChIKeyJRQTVHBUPBAWKS-UHFFFAOYSA-N
XLogP3.77
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 22902257
ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423221
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
1-O-ethyl 2-O-[3-(1H-indol-3-yl)-2-oxopropyl] oxalate
CID 10732157
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl acetate;3-methyl-1H-indole
CID 68993310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 22902292) is ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2c[nH]c3ccccc23)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is JRQTVHBUPBAWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-4-24-19(23)18-11(2)17(12(3)22)16(21-18)9-13-10-20-15-8-6-5-7-14(13)15/h5-8,10,20-21H,4,9H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-(1H-indol-3-ylmethyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22902292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).