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

C24H22N2O4 — CID 22500280

IUPAC3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C/c2[nH]cc(C)c2CCC(=O)O)c1
InChIInChI=1S/C24H22N2O4/c1-14-13-25-21(18(14)8-9-23(27)28)12-20-19-7-6-16(11-22(19)26-24(20)29)15-4-3-5-17(10-15)30-2/h3-7,10-13,25H,8-9H2,1-2H3,(H,26,29)(H,27,28)/b20-12+
InChIKeyJDISROKFUAYCBM-UDWIEESQSA-N
MW402.45 g/mol
LogP4.51
Rot. Bonds6

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

3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 22500280) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID22500280
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C/c2[nH]cc(C)c2CCC(=O)O)c1
InChIInChI=1S/C24H22N2O4/c1-14-13-25-21(18(14)8-9-23(27)28)12-20-19-7-6-16(11-22(19)26-24(20)29)15-4-3-5-17(10-15)30-2/h3-7,10-13,25H,8-9H2,1-2H3,(H,26,29)(H,27,28)/b20-12+
InChIKeyJDISROKFUAYCBM-UDWIEESQSA-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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Related Compounds

3-[2-[(E)-[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 22978705
3-[2-[(Z)-(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CID 59044215
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 54475551
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
(3E)-3-(1H-indol-4-ylmethylidene)-6-(3-methoxyphenyl)-1H-indol-2-one
CID 58662740
3-[2-[[6-(3-ethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3,5-dimethylpyrrol-1-yl]propanoic acid
CID 90729114
(3E)-6-(3-methoxyphenyl)-3-[(2-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 58662684
4-(2-carboxyethyl)-5-[(2Z)-2-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]ethyl]-1H-pyrrole-3-carboxylic acid
CID 22500250
3-[5-[(6-bromo-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;dimethyl propanedioate
CID 160996621
sodium;hydride;5-[[6-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methylselenophene-3-carboxylic acid
CID 173119357
5-[(6-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 68792464
3-[2-[(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid
CID 68791797

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 22500280) is 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C/c2[nH]cc(C)c2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is JDISROKFUAYCBM-UDWIEESQSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-14-13-25-21(18(14)8-9-23(27)28)12-20-19-7-6-16(11-22(19)26-24(20)29)15-4-3-5-17(10-15)30-2/h3-7,10-13,25H,8-9H2,1-2H3,(H,26,29)(H,27,28)/b20-12+.
What are the key properties of 3-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?
3-[2-[(E)-[6-(3-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-[2-[(E)-[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 22500280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).