ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate

C14H16N2O2 — CID 57435162

IUPACethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CNc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12/h3-8,10,15-16H,2,9H2,1H3
InChIKeyCWVMHQKJRCNKNT-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate

ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (PubChem CID 57435162) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
PubChem CID57435162
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CNc2ccccc2)c[nH]1
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12/h3-8,10,15-16H,2,9H2,1H3
InChIKeyCWVMHQKJRCNKNT-UHFFFAOYSA-N
XLogP2.80
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrolostatin
CID 5353914
Ethyl 1H-pyrrole-2-carboxylate
CID 255670
Methyl pyrrole-2-carboxylate
CID 136930
Benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4182378
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
methyl 4-propionyl-1H-pyrrole-2-carboxylate
CID 40148016
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 7997154
Ethyl 3-amino-4-cyano-1-phenyl-1H-pyrrole-2-carboxylate
CID 667745
ethyl 4-({[4-(ethoxycarbonyl)phenyl]amino}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 706690

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate (CID 57435162) is ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(CNc2ccccc2)c[nH]1.
What is the InChIKey of ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is CWVMHQKJRCNKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-18-14(17)13-8-11(10-16-13)9-15-12-6-4-3-5-7-12/h3-8,10,15-16H,2,9H2,1H3.
What are the key properties of ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(anilinomethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 57435162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).