2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid

C21H20BrNO5 — CID 126120616

IUPAC2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
SMILESCCCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)c2ccccc21
InChIInChI=1S/C21H20BrNO5/c1-3-8-23-17-7-5-4-6-14(17)15(21(23)26)9-13-10-18(27-2)19(11-16(13)22)28-12-20(24)25/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/b15-9-
InChIKeyGOZSDKCXZUPZOY-DHDCSXOGSA-N
MW446.30 g/mol
LogP4.22
Rot. Bonds7

About 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid

2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126120616) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
PubChem CID126120616
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
SMILESCCCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)c2ccccc21
InChIInChI=1S/C21H20BrNO5/c1-3-8-23-17-7-5-4-6-14(17)15(21(23)26)9-13-10-18(27-2)19(11-16(13)22)28-12-20(24)25/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/b15-9-
InChIKeyGOZSDKCXZUPZOY-DHDCSXOGSA-N
XLogP4.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1010757
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060
2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1223132
2-[5-bromo-4-[(Z)-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126038013
(3Z)-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1-propylindol-2-one
CID 126125874
2-[5-bromo-4-[(Z)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1325025
(3Z)-3-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126138110
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249063
(3Z)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-propylindol-2-one
CID 126119197

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid (CID 126120616) is 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid is CCCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)c2ccccc21.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is GOZSDKCXZUPZOY-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-3-8-23-17-7-5-4-6-14(17)15(21(23)26)9-13-10-18(27-2)19(11-16(13)22)28-12-20(24)25/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/b15-9-.
What are the key properties of 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid?
2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 446.30 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126120616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).