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

C24H22N2O4 — CID 5329144

IUPAC3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIInChI=1S/C24H22N2O4/c1-14-16(8-10-23(27)28)13-25-20(14)12-19-18-9-7-15(11-21(18)26-24(19)29)17-5-3-4-6-22(17)30-2/h3-7,9,11-13,25H,8,10H2,1-2H3,(H,26,29)(H,27,28)/b19-12-
InChIKeyIZKQKZYHPAYOKJ-UNOMPAQXSA-N
MW402.45 g/mol
LogP4.51
Rot. Bonds6

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

3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 5329144) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID5329144
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIInChI=1S/C24H22N2O4/c1-14-16(8-10-23(27)28)13-25-20(14)12-19-18-9-7-15(11-21(18)26-24(19)29)17-5-3-4-6-22(17)30-2/h3-7,9,11-13,25H,8,10H2,1-2H3,(H,26,29)(H,27,28)/b19-12-
InChIKeyIZKQKZYHPAYOKJ-UNOMPAQXSA-N
XLogP4.51
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.51
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-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 5329144) is 3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C.
What is the InChIKey of 3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is IZKQKZYHPAYOKJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-14-16(8-10-23(27)28)13-25-20(14)12-19-18-9-7-15(11-21(18)26-24(19)29)17-5-3-4-6-22(17)30-2/h3-7,9,11-13,25H,8,10H2,1-2H3,(H,26,29)(H,27,28)/b19-12-.
What are the key properties of 3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.51, 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-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 5329144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).