methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate

C21H19ClN4O2 — CID 168546931

IUPACmethyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)ccc1NC(C)c1ccccc1
InChIInChI=1S/C21H19ClN4O2/c1-13(14-6-4-3-5-7-14)25-17-9-8-16(22)10-18(17)26-12-15(11-23)19(24)20(26)21(27)28-2/h3-10,12-13,25H,24H2,1-2H3
InChIKeyYFEQLHQAILQYEQ-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.54
Rot. Bonds5

About methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168546931) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168546931
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Namemethyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)ccc1NC(C)c1ccccc1
InChIInChI=1S/C21H19ClN4O2/c1-13(14-6-4-3-5-7-14)25-17-9-8-16(22)10-18(17)26-12-15(11-23)19(24)20(26)21(27)28-2/h3-10,12-13,25H,24H2,1-2H3
InChIKeyYFEQLHQAILQYEQ-UHFFFAOYSA-N
XLogP4.54
TPSA93.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(1-phenylethylamino)-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168547494
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547279
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548612
methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547198
methyl 3-amino-1-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-4-cyanopyrrole-2-carboxylate
CID 168546272
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 3-amino-4-cyano-1-(2-fluoro-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168545847

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168546931) is methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)ccc1NC(C)c1ccccc1.
What is the InChIKey of methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is YFEQLHQAILQYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-13(14-6-4-3-5-7-14)25-17-9-8-16(22)10-18(17)26-12-15(11-23)19(24)20(26)21(27)28-2/h3-10,12-13,25H,24H2,1-2H3.
What are the key properties of methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 394.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).