2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid

C20H25N3O3 — CID 170861240

IUPAC2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid
SMILESCc1c(C(=O)CN2CCN(C)CC2)cc(-c2ccccc2)n1CC(=O)O
InChIInChI=1S/C20H25N3O3/c1-15-17(19(24)13-22-10-8-21(2)9-11-22)12-18(23(15)14-20(25)26)16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,25,26)
InChIKeyJZIWJDMKEVUVGD-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.98
Rot. Bonds6

About 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid

2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid (PubChem CID 170861240) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid
PubChem CID170861240
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid
SMILESCc1c(C(=O)CN2CCN(C)CC2)cc(-c2ccccc2)n1CC(=O)O
InChIInChI=1S/C20H25N3O3/c1-15-17(19(24)13-22-10-8-21(2)9-11-22)12-18(23(15)14-20(25)26)16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,25,26)
InChIKeyJZIWJDMKEVUVGD-UHFFFAOYSA-N
XLogP1.98
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
CID 170861249
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861230
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
3-[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrol-3-yl]-3-oxopropanoic acid
CID 170887151
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708
1-[3-(4-methylphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862084
2-(4-methylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)ethanone
CID 51057854
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
2-(4-benzylsulfonylpiperazin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 8694219
2-methyl-1-(2-methylsulfanylethyl)-5-phenylpyrrole-3-carboxylic acid
CID 2736901
2-amino-4-hydroxy-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861812

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid (CID 170861240) is 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid is Cc1c(C(=O)CN2CCN(C)CC2)cc(-c2ccccc2)n1CC(=O)O.
What is the InChIKey of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid?
The InChIKey is JZIWJDMKEVUVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-17(19(24)13-22-10-8-21(2)9-11-22)12-18(23(15)14-20(25)26)16-6-4-3-5-7-16/h3-7,12H,8-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid?
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid has a molecular weight of 355.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid is sourced from PubChem (CID 170861240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).