3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid

C23H24N2O4 — CID 46179380

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid
SMILESCOc1ccc(-c2ccn(C(C)CC(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C23H24N2O4/c1-14-12-17(23(24)28)6-9-19(14)22-20(16-4-7-18(29-3)8-5-16)10-11-25(22)15(2)13-21(26)27/h4-12,15H,13H2,1-3H3,(H2,24,28)(H,26,27)
InChIKeyNWSMHPOVHBUYOS-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.27
Rot. Bonds7

About 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid

3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid (PubChem CID 46179380) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid
PubChem CID46179380
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid
SMILESCOc1ccc(-c2ccn(C(C)CC(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C23H24N2O4/c1-14-12-17(23(24)28)6-9-19(14)22-20(16-4-7-18(29-3)8-5-16)10-11-25(22)15(2)13-21(26)27/h4-12,15H,13H2,1-3H3,(H2,24,28)(H,26,27)
InChIKeyNWSMHPOVHBUYOS-UHFFFAOYSA-N
XLogP4.27
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Wwl70
CID 17759121
(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
(5-(4-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418354
3-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]propanoic acid
CID 44623948
5-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 46178364
3-[2-(4-Carbamoyl-2-methylphenyl)-1-(4-methoxyphenyl)pyrrol-3-yl]propanoic acid
CID 46179379
3-[2-(4-Carbamoyl-2-methylphenyl)-1-(4-chloro-2-methoxyphenyl)pyrrol-3-yl]propanoic acid
CID 46179477
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-hydroxybenzoic acid
CID 46179566
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]benzoic acid
CID 46179570
4-[1-(3-Fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179654
4-[1-(3,5-Difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
CID 46179656
2-(2''-((N-ethylcyclopropanecarboxamido)methyl)-4''-(5-fluoropyridin-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 53321816

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid (CID 46179380) is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid is COc1ccc(-c2ccn(C(C)CC(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid?
The InChIKey is NWSMHPOVHBUYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-14-12-17(23(24)28)6-9-19(14)22-20(16-4-7-18(29-3)8-5-16)10-11-25(22)15(2)13-21(26)27/h4-12,15H,13H2,1-3H3,(H2,24,28)(H,26,27).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid has a molecular weight of 392.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 46179380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).