3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

C25H24N2O4 — CID 5329153

IUPAC3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C25H24N2O4/c1-14-19(10-11-24(28)29)15(2)26-22(14)13-21-20-9-6-17(12-23(20)27-25(21)30)16-4-7-18(31-3)8-5-16/h4-9,12-13,26H,10-11H2,1-3H3,(H,27,30)(H,28,29)/b21-13-
InChIKeyJAKZLBJBNMIQMP-BKUYFWCQSA-N
MW416.48 g/mol
LogP4.82
Rot. Bonds6

About 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329153) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329153
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C25H24N2O4/c1-14-19(10-11-24(28)29)15(2)26-22(14)13-21-20-9-6-17(12-23(20)27-25(21)30)16-4-7-18(31-3)8-5-16/h4-9,12-13,26H,10-11H2,1-3H3,(H,27,30)(H,28,29)/b21-13-
InChIKeyJAKZLBJBNMIQMP-BKUYFWCQSA-N
XLogP4.82
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 5329153) is 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1.
What is the InChIKey of 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is JAKZLBJBNMIQMP-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-14-19(10-11-24(28)29)15(2)26-22(14)13-21-20-9-6-17(12-23(20)27-25(21)30)16-4-7-18(31-3)8-5-16/h4-9,12-13,26H,10-11H2,1-3H3,(H,27,30)(H,28,29)/b21-13-.
What are the key properties of 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).