2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid

C21H19NO7 — CID 73002091

IUPAC2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid
SMILESCCOc1ccc(OCC(=O)O)cc1C=C1C(=O)Nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H19NO7/c1-3-28-18-7-5-14(29-11-19(23)24)8-13(18)9-16-15-6-4-12(21(26)27-2)10-17(15)22-20(16)25/h4-10H,3,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyLMAWLFRTJVXGJV-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.83
Rot. Bonds7

About 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid

2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid (PubChem CID 73002091) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid
PubChem CID73002091
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid
SMILESCCOc1ccc(OCC(=O)O)cc1C=C1C(=O)Nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H19NO7/c1-3-28-18-7-5-14(29-11-19(23)24)8-13(18)9-16-15-6-4-12(21(26)27-2)10-17(15)22-20(16)25/h4-10H,3,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyLMAWLFRTJVXGJV-UHFFFAOYSA-N
XLogP2.83
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3E)-3-[(2-ethoxy-6-methoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 11710094
(3E)-6-ethoxy-3-[(5-fluoro-2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 11529719
methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 58662761
3-[(2-ethoxyphenyl)methylidene]-6-prop-2-enoxy-1H-indol-2-one
CID 72985927
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
CID 73018720
N-[[3-[(2-ethoxyphenyl)methylidene]-2-oxo-1H-indol-6-yl]methyl]acetamide
CID 73064996
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
(3E)-3-[(2,3-dimethoxyphenyl)methylidene]-6-ethoxy-1H-indol-2-one
CID 11674249
(3E)-3-[(2-ethoxyphenyl)methylidene]-6-phenyl-1H-indol-2-one
CID 11602565
methyl 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-2-oxo-1H-indole-6-carboxylate
CID 73009360
2-[2-ethoxy-4-[(Z)-[1-(4-methoxycarbonylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126054762
(3E)-3-[(2-fluorophenyl)methylidene]-N-methyl-2-oxo-1H-indole-6-carboxamide;(3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylic acid;methyl (3E)-3-[(2-fluorophenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 160503418

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid (CID 73002091) is 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid is CCOc1ccc(OCC(=O)O)cc1C=C1C(=O)Nc2cc(C(=O)OC)ccc21.
What is the InChIKey of 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is LMAWLFRTJVXGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-3-28-18-7-5-14(29-11-19(23)24)8-13(18)9-16-15-6-4-12(21(26)27-2)10-17(15)22-20(16)25/h4-10H,3,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid?
2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 397.38 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3-[(6-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 73002091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).