methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate

C20H23ClN2O4 — CID 55821974

IUPACmethyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCc1c(C(=O)NC(CC(=O)OC)c2ccc(Cl)cc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H23ClN2O4/c1-5-15-18(12(3)24)11(2)22-19(15)20(26)23-16(10-17(25)27-4)13-6-8-14(21)9-7-13/h6-9,16,22H,5,10H2,1-4H3,(H,23,26)
InChIKeyAFSYDLDPOGRYKJ-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.78
Rot. Bonds7

About methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate

methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 55821974) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID55821974
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Namemethyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCc1c(C(=O)NC(CC(=O)OC)c2ccc(Cl)cc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C20H23ClN2O4/c1-5-15-18(12(3)24)11(2)22-19(15)20(26)23-16(10-17(25)27-4)13-6-8-14(21)9-7-13/h6-9,16,22H,5,10H2,1-4H3,(H,23,26)
InChIKeyAFSYDLDPOGRYKJ-UHFFFAOYSA-N
XLogP3.78
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate (CID 55821974) is methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate is CCc1c(C(=O)NC(CC(=O)OC)c2ccc(Cl)cc2)[nH]c(C)c1C(C)=O.
What is the InChIKey of methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is AFSYDLDPOGRYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-5-15-18(12(3)24)11(2)22-19(15)20(26)23-16(10-17(25)27-4)13-6-8-14(21)9-7-13/h6-9,16,22H,5,10H2,1-4H3,(H,23,26).
What are the key properties of methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 390.87 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55821974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).