2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid

C18H14BrNO5 — CID 4053161

IUPAC2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)O
InChIInChI=1S/C18H14BrNO5/c1-24-16-7-10(2-5-15(16)25-9-17(21)22)6-13-12-8-11(19)3-4-14(12)20-18(13)23/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyHXWHEWCKLLTZLR-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.41
Rot. Bonds5

About 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 4053161) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
PubChem CID4053161
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Name2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)O
InChIInChI=1S/C18H14BrNO5/c1-24-16-7-10(2-5-15(16)25-9-17(21)22)6-13-12-8-11(19)3-4-14(12)20-18(13)23/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeyHXWHEWCKLLTZLR-UHFFFAOYSA-N
XLogP3.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 127048604
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
2-[2-methoxy-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide
CID 964213
2-[4-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1360010
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
CID 70252141
(3Z)-3-[[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-5-methyl-1H-indol-2-one
CID 127052570
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
2-[2-methoxy-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]-N-[(1S)-1-phenylethyl]acetamide
CID 1304469

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid (CID 4053161) is 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C=C2C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is HXWHEWCKLLTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5/c1-24-16-7-10(2-5-15(16)25-9-17(21)22)6-13-12-8-11(19)3-4-14(12)20-18(13)23/h2-8H,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 404.22 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 4053161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).