3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one

C28H24Cl2FN3O6 — CID 156695737

IUPAC3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCOc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C28H24Cl2FN3O6/c1-38-26-13-17(2-5-25(26)40-27-22(29)15-19(34(36)37)16-23(27)30)12-21-20-14-18(31)3-4-24(20)33(28(21)35)7-6-32-8-10-39-11-9-32/h2-5,12-16H,6-11H2,1H3
InChIKeyFNWKSYVCLKRFAM-UHFFFAOYSA-N
MW588.42 g/mol
LogP6.06
Rot. Bonds8

About 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one

3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one (PubChem CID 156695737) has the molecular formula C28H24Cl2FN3O6 and a molecular weight of 588.42 g/mol. Its IUPAC name is 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one.

Molecular Properties

Compound Name3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
PubChem CID156695737
Molecular FormulaC28H24Cl2FN3O6
Molecular Weight588.42 g/mol
Exact Mass587.10
IUPAC Name3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCOc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C28H24Cl2FN3O6/c1-38-26-13-17(2-5-25(26)40-27-22(29)15-19(34(36)37)16-23(27)30)12-21-20-14-18(31)3-4-24(20)33(28(21)35)7-6-32-8-10-39-11-9-32/h2-5,12-16H,6-11H2,1H3
InChIKeyFNWKSYVCLKRFAM-UHFFFAOYSA-N
XLogP6.06
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.42
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
CID 156695734
3-amino-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile
CID 156695728
4-[4-[[5-fluoro-2-oxo-1-(3-piperidin-1-ylpropyl)indol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695722
4-[4-[[5-fluoro-1-[4-(4-methylpiperazin-1-yl)butyl]-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695715
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
4-[(3,4-dimethoxyphenyl)methylidene]-5-morpholin-4-yl-2-(4-nitrophenyl)pyrazol-3-one
CID 2848934
3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
CID 24507826
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110586590
4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
CID 62098122
3-chloro-4-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110583839
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
The IUPAC name of 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one (CID 156695737) is 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one.
What is the SMILES notation for 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
The canonical SMILES for 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one is COc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
The InChIKey is FNWKSYVCLKRFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O6/c1-38-26-13-17(2-5-25(26)40-27-22(29)15-19(34(36)37)16-23(27)30)12-21-20-14-18(31)3-4-24(20)33(28(21)35)7-6-32-8-10-39-11-9-32/h2-5,12-16H,6-11H2,1H3.
What are the key properties of 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one has a molecular weight of 588.42 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one is sourced from PubChem (CID 156695737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).