6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one

C18H10ClNO3 — CID 4102790

IUPAC6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1=Cc1coc2ccccc2c1=O
InChIInChI=1S/C18H10ClNO3/c19-11-5-6-12-14(18(22)20-15(12)8-11)7-10-9-23-16-4-2-1-3-13(16)17(10)21/h1-9H,(H,20,22)
InChIKeyIUYDSWIXGKYRTC-UHFFFAOYSA-N
MW323.74 g/mol
LogP3.94
Rot. Bonds1

About 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one

6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one (PubChem CID 4102790) has the molecular formula C18H10ClNO3 and a molecular weight of 323.74 g/mol. Its IUPAC name is 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one
PubChem CID4102790
Molecular FormulaC18H10ClNO3
Molecular Weight323.74 g/mol
Exact Mass323.03
IUPAC Name6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2C1=Cc1coc2ccccc2c1=O
InChIInChI=1S/C18H10ClNO3/c19-11-5-6-12-14(18(22)20-15(12)8-11)7-10-9-23-16-4-2-1-3-13(16)17(10)21/h1-9H,(H,20,22)
InChIKeyIUYDSWIXGKYRTC-UHFFFAOYSA-N
XLogP3.94
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one (CID 4102790) is 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2C1=Cc1coc2ccccc2c1=O.
What is the InChIKey of 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one?
The InChIKey is IUYDSWIXGKYRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClNO3/c19-11-5-6-12-14(18(22)20-15(12)8-11)7-10-9-23-16-4-2-1-3-13(16)17(10)21/h1-9H,(H,20,22).
What are the key properties of 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one?
6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one has a molecular weight of 323.74 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-oxochromen-3-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 4102790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).