(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one

C18H16BrNO4 — CID 6075235

IUPAC(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(OC)c1OC
InChIInChI=1S/C18H16BrNO4/c1-22-15-7-10(8-16(23-2)17(15)24-3)6-13-12-9-11(19)4-5-14(12)20-18(13)21/h4-9H,1-3H3,(H,20,21)/b13-6-
InChIKeyOKBRRRLUPZOKEY-MLPAPPSSSA-N
MW390.23 g/mol
LogP3.97
Rot. Bonds4

About (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 6075235) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID6075235
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(OC)c1OC
InChIInChI=1S/C18H16BrNO4/c1-22-15-7-10(8-16(23-2)17(15)24-3)6-13-12-9-11(19)4-5-14(12)20-18(13)21/h4-9H,1-3H3,(H,20,21)/b13-6-
InChIKeyOKBRRRLUPZOKEY-MLPAPPSSSA-N
XLogP3.97
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.97
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'}

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Related Compounds

5-bromo-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 1228781
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009
N-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]acetamide
CID 155758920
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
5-bromo-3-[(4-methoxy-3-phenylphenyl)methylidene]-1H-indol-2-one;1-methoxy-2-phenylbenzene
CID 70252141
(3Z)-5-(furan-2-ylamino)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 155540289
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
5-bromo-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 5079357

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one (CID 6075235) is (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one is COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(OC)c1OC.
What is the InChIKey of (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is OKBRRRLUPZOKEY-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-22-15-7-10(8-16(23-2)17(15)24-3)6-13-12-9-11(19)4-5-14(12)20-18(13)21/h4-9H,1-3H3,(H,20,21)/b13-6-.
What are the key properties of (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 390.23 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 6075235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).