(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one

C25H22FNO3 — CID 126121868

IUPAC(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)c2ccccc21
InChIInChI=1S/C25H22FNO3/c1-3-27-22-11-7-5-9-19(22)20(25(27)28)14-17-12-13-23(24(15-17)29-2)30-16-18-8-4-6-10-21(18)26/h4-15H,3,16H2,1-2H3/b20-14-
InChIKeyMSCKSJCRZWLDHV-ZHZULCJRSA-N
MW403.45 g/mol
LogP5.32
Rot. Bonds6

About (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one

(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one (PubChem CID 126121868) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one
PubChem CID126121868
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)c2ccccc21
InChIInChI=1S/C25H22FNO3/c1-3-27-22-11-7-5-9-19(22)20(25(27)28)14-17-12-13-23(24(15-17)29-2)30-16-18-8-4-6-10-21(18)26/h4-15H,3,16H2,1-2H3/b20-14-
InChIKeyMSCKSJCRZWLDHV-ZHZULCJRSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.32
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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Related Compounds

(3Z)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-propylindol-2-one
CID 126119197
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126120705
(3Z)-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126117656
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870875
(5E)-1-(2-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341958
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1251615
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
CID 126124331
2-(2-fluorophenyl)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2875008
(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
CID 126126889
(5E)-1-(4-fluorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1359636
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109516
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one?
The IUPAC name of (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one (CID 126121868) is (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)c2ccccc21.
What is the InChIKey of (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one?
The InChIKey is MSCKSJCRZWLDHV-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H22FNO3/c1-3-27-22-11-7-5-9-19(22)20(25(27)28)14-17-12-13-23(24(15-17)29-2)30-16-18-8-4-6-10-21(18)26/h4-15H,3,16H2,1-2H3/b20-14-.
What are the key properties of (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one?
(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one has a molecular weight of 403.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one is sourced from PubChem (CID 126121868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).