methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate

C17H22ClN3O2 — CID 624006

IUPACmethyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N(C)CCN(C)C
InChIInChI=1S/C17H22ClN3O2/c1-20(2)9-10-21(3)16-14(11-19-15(16)17(22)23-4)12-5-7-13(18)8-6-12/h5-8,11,19H,9-10H2,1-4H3
InChIKeyVTGIOWDLSJEPIT-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.12
Rot. Bonds6

About methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate

methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 624006) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate
PubChem CID624006
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Namemethyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N(C)CCN(C)C
InChIInChI=1S/C17H22ClN3O2/c1-20(2)9-10-21(3)16-14(11-19-15(16)17(22)23-4)12-5-7-13(18)8-6-12/h5-8,11,19H,9-10H2,1-4H3
InChIKeyVTGIOWDLSJEPIT-UHFFFAOYSA-N
XLogP3.12
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-chlorobenzyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 2145753
ethyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 156010528
ethyl 3-morpholin-4-yl-4-phenyl-1H-pyrrole-2-carboxylate
CID 3239963
Awd 140076
CID 163666
4-(p-bromophenyl)-3-morpholino-1H-pyrrole-2-carboxylic acid methyl ester
CID 9842037
1-[4-(4-chlorophenyl)-3-morpholin-4-yl-1H-pyrrol-2-yl]ethanone
CID 10685977
4-(4-chlorophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylic acid
CID 10828520
ethyl 4-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-1H-pyrrole-2-carboxylate
CID 21632864
2-methylpropyl 4-(4-chlorophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
CID 21632865
1H-Pyrrole-3-carboxylic acid, 4-amino-5-phenyl-, ethyl ester, hydrochloride (1:1)
CID 3042140
methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 49815131
methyl 4-[(2-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 2526756

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate (CID 624006) is methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2ccc(Cl)cc2)c1N(C)CCN(C)C.
What is the InChIKey of methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is VTGIOWDLSJEPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-20(2)9-10-21(3)16-14(11-19-15(16)17(22)23-4)12-5-7-13(18)8-6-12/h5-8,11,19H,9-10H2,1-4H3.
What are the key properties of methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate?
methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl-methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 624006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).