1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid

C24H24N2O4 — CID 46179381

IUPAC1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccn(CC3(C(=O)O)CC3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C24H24N2O4/c1-15-13-17(22(25)27)5-8-19(15)21-20(16-3-6-18(30-2)7-4-16)9-12-26(21)14-24(10-11-24)23(28)29/h3-9,12-13H,10-11,14H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyGBSPBDHCRSAWGH-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.10
Rot. Bonds7

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

1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 46179381) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID46179381
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccn(CC3(C(=O)O)CC3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C24H24N2O4/c1-15-13-17(22(25)27)5-8-19(15)21-20(16-3-6-18(30-2)7-4-16)9-12-26(21)14-24(10-11-24)23(28)29/h3-9,12-13H,10-11,14H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyGBSPBDHCRSAWGH-UHFFFAOYSA-N
XLogP4.10
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 46179381) is 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2ccn(CC3(C(=O)O)CC3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GBSPBDHCRSAWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-15-13-17(22(25)27)5-8-19(15)21-20(16-3-6-18(30-2)7-4-16)9-12-26(21)14-24(10-11-24)23(28)29/h3-9,12-13H,10-11,14H2,1-2H3,(H2,25,27)(H,28,29).
What are the key properties of 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46179381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).