methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H22ClN3O4 — CID 24614962

IUPACmethyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2ccc(NC(C)=O)c(Cl)c2)c1C
InChIInChI=1S/C19H22ClN3O4/c1-9-16(19(26)27-5)10(2)22-17(9)18(25)11(3)21-13-6-7-15(14(20)8-13)23-12(4)24/h6-8,11,21-22H,1-5H3,(H,23,24)
InChIKeyCNRTYKVNJNNJSD-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.71
Rot. Bonds6

About methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 24614962) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID24614962
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Namemethyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2ccc(NC(C)=O)c(Cl)c2)c1C
InChIInChI=1S/C19H22ClN3O4/c1-9-16(19(26)27-5)10(2)22-17(9)18(25)11(3)21-13-6-7-15(14(20)8-13)23-12(4)24/h6-8,11,21-22H,1-5H3,(H,23,24)
InChIKeyCNRTYKVNJNNJSD-UHFFFAOYSA-N
XLogP3.71
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[2-(5-chloro-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4876296
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-chloroanilino)propan-1-one
CID 18097371
ethyl 5-[2-(5-acetamido-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4964177
ethyl 5-[(2R)-2-(3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41260449
methyl 5-[2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42919151
methyl 5-[(3-chloro-4-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25393428
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(5-chloro-2,4-dimethoxyanilino)propan-1-one
CID 8644875
methyl 5-[(2S)-2-(2-chloro-4-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7413357
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040
methyl 5-[2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524938
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 24614962) is methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)Nc2ccc(NC(C)=O)c(Cl)c2)c1C.
What is the InChIKey of methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CNRTYKVNJNNJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-9-16(19(26)27-5)10(2)22-17(9)18(25)11(3)21-13-6-7-15(14(20)8-13)23-12(4)24/h6-8,11,21-22H,1-5H3,(H,23,24).
What are the key properties of methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-acetamido-3-chloroanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 24614962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).