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

C26H26N2O5 — CID 23625758

IUPAC3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIInChI=1S/C26H26N2O5/c1-14-20(7-8-25(29)30)15(2)27-23(14)13-22-21-6-5-16(11-24(21)28-26(22)31)17-9-18(32-3)12-19(10-17)33-4/h5-6,9-13,27H,7-8H2,1-4H3,(H,28,31)(H,29,30)/b22-13-
InChIKeyZIZSHSPAAJIYOD-XKZIYDEJSA-N
MW446.50 g/mol
LogP4.83
Rot. Bonds7

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

3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 23625758) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
PubChem CID23625758
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
SMILESCOc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIInChI=1S/C26H26N2O5/c1-14-20(7-8-25(29)30)15(2)27-23(14)13-22-21-6-5-16(11-24(21)28-26(22)31)17-9-18(32-3)12-19(10-17)33-4/h5-6,9-13,27H,7-8H2,1-4H3,(H,28,31)(H,29,30)/b22-13-
InChIKeyZIZSHSPAAJIYOD-XKZIYDEJSA-N
XLogP4.83
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid (CID 23625758) is 3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is COc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1.
What is the InChIKey of 3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is ZIZSHSPAAJIYOD-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-14-20(7-8-25(29)30)15(2)27-23(14)13-22-21-6-5-16(11-24(21)28-26(22)31)17-9-18(32-3)12-19(10-17)33-4/h5-6,9-13,27H,7-8H2,1-4H3,(H,28,31)(H,29,30)/b22-13-.
What are the key properties of 3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid?
3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 446.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-[6-(3,5-dimethoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 23625758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).