4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid

C25H20N2O4 — CID 70692245

IUPAC4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid
SMILESCc1[nH]c2ccc(OCc3ccc(C(=O)O)cc3)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C25H20N2O4/c1-16-21(7-9-24(28)18-10-12-26-13-11-18)22-14-20(6-8-23(22)27-16)31-15-17-2-4-19(5-3-17)25(29)30/h2-14,27H,15H2,1H3,(H,29,30)/b9-7+
InChIKeyMCPIULLMTHRQRR-VQHVLOKHSA-N
MW412.45 g/mol
LogP5.04
Rot. Bonds7

About 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid

4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid (PubChem CID 70692245) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid
PubChem CID70692245
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid
SMILESCc1[nH]c2ccc(OCc3ccc(C(=O)O)cc3)cc2c1/C=C/C(=O)c1ccncc1
InChIInChI=1S/C25H20N2O4/c1-16-21(7-9-24(28)18-10-12-26-13-11-18)22-14-20(6-8-23(22)27-16)31-15-17-2-4-19(5-3-17)25(29)30/h2-14,27H,15H2,1H3,(H,29,30)/b9-7+
InChIKeyMCPIULLMTHRQRR-VQHVLOKHSA-N
XLogP5.04
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
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 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid (CID 70692245) is 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid is Cc1[nH]c2ccc(OCc3ccc(C(=O)O)cc3)cc2c1/C=C/C(=O)c1ccncc1.
What is the InChIKey of 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid?
The InChIKey is MCPIULLMTHRQRR-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-16-21(7-9-24(28)18-10-12-26-13-11-18)22-14-20(6-8-23(22)27-16)31-15-17-2-4-19(5-3-17)25(29)30/h2-14,27H,15H2,1H3,(H,29,30)/b9-7+.
What are the key properties of 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid?
4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indol-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 70692245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).