(3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one

C21H22ClNO3 — CID 90643711

IUPAC(3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one
SMILESCC(C)Oc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(OC(C)C)c1
InChIInChI=1S/C21H22ClNO3/c1-12(2)25-16-7-5-14(20(11-16)26-13(3)4)9-18-17-8-6-15(22)10-19(17)23-21(18)24/h5-13H,1-4H3,(H,23,24)/b18-9+
InChIKeyYZPLPXZLSYTSKI-GIJQJNRQSA-N
MW371.86 g/mol
LogP5.41
Rot. Bonds5

About (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one (PubChem CID 90643711) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one
PubChem CID90643711
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one
SMILESCC(C)Oc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(OC(C)C)c1
InChIInChI=1S/C21H22ClNO3/c1-12(2)25-16-7-5-14(20(11-16)26-13(3)4)9-18-17-8-6-15(22)10-19(17)23-21(18)24/h5-13H,1-4H3,(H,23,24)/b18-9+
InChIKeyYZPLPXZLSYTSKI-GIJQJNRQSA-N
XLogP5.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.41
H-Bond Donors ≤ 51
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 (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one (CID 90643711) is (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one is CC(C)Oc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c(OC(C)C)c1.
What is the InChIKey of (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is YZPLPXZLSYTSKI-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-12(2)25-16-7-5-14(20(11-16)26-13(3)4)9-18-17-8-6-15(22)10-19(17)23-21(18)24/h5-13H,1-4H3,(H,23,24)/b18-9+.
What are the key properties of (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 371.86 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[2,4-di(propan-2-yloxy)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 90643711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).