ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H25ClN2O3 — CID 53091707

IUPACethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2Cl)C(=O)C2CC2)c1C
InChIInChI=1S/C21H25ClN2O3/c1-4-27-21(26)19-13(2)17(14(3)23-19)12-24(20(25)15-9-10-15)11-16-7-5-6-8-18(16)22/h5-8,15,23H,4,9-12H2,1-3H3
InChIKeyKVIFFARFZFVNNA-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.40
Rot. Bonds7

About ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091707) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091707
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Nameethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2Cl)C(=O)C2CC2)c1C
InChIInChI=1S/C21H25ClN2O3/c1-4-27-21(26)19-13(2)17(14(3)23-19)12-24(20(25)15-9-10-15)11-16-7-5-6-8-18(16)22/h5-8,15,23H,4,9-12H2,1-3H3
InChIKeyKVIFFARFZFVNNA-UHFFFAOYSA-N
XLogP4.40
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091707) is ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2Cl)C(=O)C2CC2)c1C.
What is the InChIKey of ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KVIFFARFZFVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-4-27-21(26)19-13(2)17(14(3)23-19)12-24(20(25)15-9-10-15)11-16-7-5-6-8-18(16)22/h5-8,15,23H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 388.90 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).