(3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one

C24H16ClNO3 — CID 44517986

IUPAC(3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C2/c3ccccc3C(=O)OC2c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C24H16ClNO3/c1-26-19-13-7-5-11-17(19)21(23(26)27)20-14-8-2-3-9-15(14)24(28)29-22(20)16-10-4-6-12-18(16)25/h2-13,22H,1H3/b21-20-
InChIKeyKKFQYIRNLNXFEF-MRCUWXFGSA-N
MW401.85 g/mol
LogP5.14
Rot. Bonds1

About (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one

(3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one (PubChem CID 44517986) has the molecular formula C24H16ClNO3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one
PubChem CID44517986
Molecular FormulaC24H16ClNO3
Molecular Weight401.85 g/mol
Exact Mass401.08
IUPAC Name(3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C2/c3ccccc3C(=O)OC2c2ccccc2Cl)c2ccccc21
InChIInChI=1S/C24H16ClNO3/c1-26-19-13-7-5-11-17(19)21(23(26)27)20-14-8-2-3-9-15(14)24(28)29-22(20)16-10-4-6-12-18(16)25/h2-13,22H,1H3/b21-20-
InChIKeyKKFQYIRNLNXFEF-MRCUWXFGSA-N
XLogP5.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one (CID 44517986) is (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one is CN1C(=O)/C(=C2/c3ccccc3C(=O)OC2c2ccccc2Cl)c2ccccc21.
What is the InChIKey of (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one?
The InChIKey is KKFQYIRNLNXFEF-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H16ClNO3/c1-26-19-13-7-5-11-17(19)21(23(26)27)20-14-8-2-3-9-15(14)24(28)29-22(20)16-10-4-6-12-18(16)25/h2-13,22H,1H3/b21-20-.
What are the key properties of (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one?
(3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one has a molecular weight of 401.85 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[3-(2-chlorophenyl)-1-oxoisochromen-4-ylidene]-1-methylindol-2-one is sourced from PubChem (CID 44517986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).