methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H20Cl2N2O3 — CID 9039402

IUPACmethyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C18H20Cl2N2O3/c1-10-15(18(24)25-4)11(2)21-17(10)14(23)9-22(3)8-12-6-5-7-13(19)16(12)20/h5-7,21H,8-9H2,1-4H3
InChIKeyVHCBJCZSFBYLGO-UHFFFAOYSA-N
MW383.28 g/mol
LogP4.04
Rot. Bonds6

About methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9039402) has the molecular formula C18H20Cl2N2O3 and a molecular weight of 383.28 g/mol. Its IUPAC name is methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9039402
Molecular FormulaC18H20Cl2N2O3
Molecular Weight383.28 g/mol
Exact Mass382.09
IUPAC Namemethyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C18H20Cl2N2O3/c1-10-15(18(24)25-4)11(2)21-17(10)14(23)9-22(3)8-12-6-5-7-13(19)16(12)20/h5-7,21H,8-9H2,1-4H3
InChIKeyVHCBJCZSFBYLGO-UHFFFAOYSA-N
XLogP4.04
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9034576
methyl 5-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46564097
(2,3-dichlorophenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9039401
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
methyl 5-[2-(2,3-dichlorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30157504
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 5-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27244737
methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9039402) is methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2cccc(Cl)c2Cl)c1C.
What is the InChIKey of methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VHCBJCZSFBYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O3/c1-10-15(18(24)25-4)11(2)21-17(10)14(23)9-22(3)8-12-6-5-7-13(19)16(12)20/h5-7,21H,8-9H2,1-4H3.
What are the key properties of methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 383.28 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9039402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).