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

C16H11BrClNO2 — CID 90643717

IUPAC(3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C16H11BrClNO2/c1-21-11-4-2-9(14(17)8-11)6-13-12-7-10(18)3-5-15(12)19-16(13)20/h2-8H,1H3,(H,19,20)/b13-6+
InChIKeyRQRZCRGJJOIQDA-AWNIVKPZSA-N
MW364.63 g/mol
LogP4.60
Rot. Bonds2

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

(3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one (PubChem CID 90643717) has the molecular formula C16H11BrClNO2 and a molecular weight of 364.63 g/mol. Its IUPAC name is (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
PubChem CID90643717
Molecular FormulaC16H11BrClNO2
Molecular Weight364.63 g/mol
Exact Mass362.97
IUPAC Name(3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C16H11BrClNO2/c1-21-11-4-2-9(14(17)8-11)6-13-12-7-10(18)3-5-15(12)19-16(13)20/h2-8H,1H3,(H,19,20)/b13-6+
InChIKeyRQRZCRGJJOIQDA-AWNIVKPZSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3E)-5-chloro-3-[(2,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6213796
(3Z)-5-chloro-3-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 71452399
(3E)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 71531214
(3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one
CID 90643715
(3E)-3-[(3-bromo-4-hydroxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 118714395
(3E)-5-chloro-3-[(4-methoxy-3,5-dimethylphenyl)methylidene]-1H-indol-2-one
CID 22500220
(E)-4-chloro-3-(2-(4-methoxyphenyl)-2-oxoethylidene)indolin-2-one
CID 54587706
(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-dihydro-2H-indol-2-one
CID 6509922
(3E)-3-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 8194560
(3Z)-5-Chloro-3-[2-(3-methoxyphenyl)-2-oxoethylidene]-2,3-dihydro-1H-indol-2-one
CID 39890092
(3Z)-5-chloro-3-[[4-(3-chloropropoxy)phenyl]methylidene]-1H-indol-2-one
CID 71457713
(3Z)-5-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 71459621

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one (CID 90643717) is (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one is COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(Br)c1.
What is the InChIKey of (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
The InChIKey is RQRZCRGJJOIQDA-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H11BrClNO2/c1-21-11-4-2-9(14(17)8-11)6-13-12-7-10(18)3-5-15(12)19-16(13)20/h2-8H,1H3,(H,19,20)/b13-6+.
What are the key properties of (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one?
(3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one has a molecular weight of 364.63 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-bromo-4-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one is sourced from PubChem (CID 90643717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).