methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate

C17H19BrN4O3 — CID 168549650

IUPACmethyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)cc1OCCN(C)C
InChIInChI=1S/C17H19BrN4O3/c1-21(2)6-7-25-14-8-12(18)4-5-13(14)22-10-11(9-19)15(20)16(22)17(23)24-3/h4-5,8,10H,6-7,20H2,1-3H3
InChIKeyFUCOQKYRHHSGPT-UHFFFAOYSA-N
MW407.27 g/mol
LogP2.42
Rot. Bonds6

About methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168549650) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168549650
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Namemethyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)cc1OCCN(C)C
InChIInChI=1S/C17H19BrN4O3/c1-21(2)6-7-25-14-8-12(18)4-5-13(14)22-10-11(9-19)15(20)16(22)17(23)24-3/h4-5,8,10H,6-7,20H2,1-3H3
InChIKeyFUCOQKYRHHSGPT-UHFFFAOYSA-N
XLogP2.42
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-1-[4-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549976
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-[4-bromo-5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549255
methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168546178
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(4-bromo-2,6-diethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545901
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168546362
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168549650) is methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(Br)cc1OCCN(C)C.
What is the InChIKey of methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is FUCOQKYRHHSGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-21(2)6-7-25-14-8-12(18)4-5-13(14)22-10-11(9-19)15(20)16(22)17(23)24-3/h4-5,8,10H,6-7,20H2,1-3H3.
What are the key properties of methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 407.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).