(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one

C20H19BrClNO3 — CID 21370163

IUPAC(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
SMILESCCCCOc1cc(Br)c(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C20H19BrClNO3/c1-3-4-7-26-19-11-16(21)12(9-18(19)25-2)8-15-14-6-5-13(22)10-17(14)23-20(15)24/h5-6,8-11H,3-4,7H2,1-2H3,(H,23,24)/b15-8+
InChIKeyJIALZCHDPNHJPJ-OVCLIPMQSA-N
MW436.73 g/mol
LogP5.78
Rot. Bonds6

About (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one

(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one (PubChem CID 21370163) has the molecular formula C20H19BrClNO3 and a molecular weight of 436.73 g/mol. Its IUPAC name is (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
PubChem CID21370163
Molecular FormulaC20H19BrClNO3
Molecular Weight436.73 g/mol
Exact Mass435.02
IUPAC Name(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
SMILESCCCCOc1cc(Br)c(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1OC
InChIInChI=1S/C20H19BrClNO3/c1-3-4-7-26-19-11-16(21)12(9-18(19)25-2)8-15-14-6-5-13(22)10-17(14)23-20(15)24/h5-6,8-11H,3-4,7H2,1-2H3,(H,23,24)/b15-8+
InChIKeyJIALZCHDPNHJPJ-OVCLIPMQSA-N
XLogP5.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374163
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
3-[(5-bromo-2-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 5012571
(3Z)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126104629
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(5Z)-5-[(2-bromo-5-methoxy-4-propoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124549411
6-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 4809559
6-chloro-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 4058783
(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
CID 126125008
(3E)-6-chloro-3-[[4-(2-methoxyethoxy)naphthalen-1-yl]methylidene]-1H-indol-2-one
CID 21370152
(3Z)-6-chloro-3-[[5-chloro-2-(methylsulfinylmethoxy)phenyl]methylidene]-1H-indol-2-one
CID 131728300
(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 21370180

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one (CID 21370163) is (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one is CCCCOc1cc(Br)c(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1OC.
What is the InChIKey of (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
The InChIKey is JIALZCHDPNHJPJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H19BrClNO3/c1-3-4-7-26-19-11-16(21)12(9-18(19)25-2)8-15-14-6-5-13(22)10-17(14)23-20(15)24/h5-6,8-11H,3-4,7H2,1-2H3,(H,23,24)/b15-8+.
What are the key properties of (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one?
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one has a molecular weight of 436.73 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one is sourced from PubChem (CID 21370163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).