5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one

C16H14ClNO2 — CID 71245821

IUPAC5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
SMILESCOc1cccc(C=C2C(=O)NC3=CC=C(Cl)CC32)c1
InChIInChI=1S/C16H14ClNO2/c1-20-12-4-2-3-10(7-12)8-14-13-9-11(17)5-6-15(13)18-16(14)19/h2-8,13H,9H2,1H3,(H,18,19)
InChIKeyIJIXMAZGOCVYRI-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.23
Rot. Bonds2

About 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one

5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one (PubChem CID 71245821) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
PubChem CID71245821
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
SMILESCOc1cccc(C=C2C(=O)NC3=CC=C(Cl)CC32)c1
InChIInChI=1S/C16H14ClNO2/c1-20-12-4-2-3-10(7-12)8-14-13-9-11(17)5-6-15(13)18-16(14)19/h2-8,13H,9H2,1H3,(H,18,19)
InChIKeyIJIXMAZGOCVYRI-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[chloro-(4-methoxyphenyl)methylidene]pyrrolidin-2-one
CID 138984196
3-(chloromethyl)-6-[(4-methoxyphenyl)methyl]-1H-pyridin-2-one
CID 21548072
3-(chloromethyl)-6-[(3-methoxyphenyl)methyl]-1H-pyridin-2-one
CID 21548078
3-chloro-6-[(E)-1-(4-methoxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
CID 58452768
(3E)-3-[(3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 64434616
3-chloro-6-[(3-methoxyphenyl)methyl]-1H-pyridin-2-one
CID 68139223
(3E)-5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,7a-dihydro-1H-indol-2-one
CID 71245820
3-[(3-Methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 77039873
3,5-dichloro-6-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-pyridin-2-one
CID 141221396
3,5-dichloro-6-[3-(3-methoxyphenyl)propyl]-1H-pyridin-2-one
CID 141221407
3-[methoxy(phenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
CID 141326664
methane;1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3,3a-dihydro-2H-indol-4-one
CID 141948669

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one (CID 71245821) is 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one is COc1cccc(C=C2C(=O)NC3=CC=C(Cl)CC32)c1.
What is the InChIKey of 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one?
The InChIKey is IJIXMAZGOCVYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-20-12-4-2-3-10(7-12)8-14-13-9-11(17)5-6-15(13)18-16(14)19/h2-8,13H,9H2,1H3,(H,18,19).
What are the key properties of 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one?
5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one has a molecular weight of 287.75 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-methoxyphenyl)methylidene]-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 71245821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).