(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one

C24H25BrN2O5 — CID 127048604

IUPAC(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C24H25BrN2O5/c1-14-11-27(12-15(2)32-14)23(28)13-31-21-7-4-16(9-22(21)30-3)8-19-18-10-17(25)5-6-20(18)26-24(19)29/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/b19-8-
InChIKeyCYWGANBYYABMJL-UWVJOHFNSA-N
MW501.38 g/mol
LogP3.96
Rot. Bonds5

About (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one (PubChem CID 127048604) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
PubChem CID127048604
Molecular FormulaC24H25BrN2O5
Molecular Weight501.38 g/mol
Exact Mass500.09
IUPAC Name(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C24H25BrN2O5/c1-14-11-27(12-15(2)32-14)23(28)13-31-21-7-4-16(9-22(21)30-3)8-19-18-10-17(25)5-6-20(18)26-24(19)29/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/b19-8-
InChIKeyCYWGANBYYABMJL-UWVJOHFNSA-N
XLogP3.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
(3Z)-3-[[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-5-methyl-1H-indol-2-one
CID 127052570
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
CID 70252141
5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4906451
(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
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357
(3E)-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1H-indol-2-one
CID 2542406
2-[4-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1360010
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one (CID 127048604) is (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)ccc1OCC(=O)N1CC(C)OC(C)C1.
What is the InChIKey of (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
The InChIKey is CYWGANBYYABMJL-UWVJOHFNSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-14-11-27(12-15(2)32-14)23(28)13-31-21-7-4-16(9-22(21)30-3)8-19-18-10-17(25)5-6-20(18)26-24(19)29/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/b19-8-.
What are the key properties of (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one has a molecular weight of 501.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[[4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127048604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).