3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one

C29H27ClFN3O7 — CID 156695734

IUPAC3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCOc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1cc(OC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C29H27ClFN3O7/c1-38-27-17-26(22(30)16-24(27)34(36)37)41-25-6-3-18(14-28(25)39-2)13-21-20-15-19(31)4-5-23(20)33(29(21)35)8-7-32-9-11-40-12-10-32/h3-6,13-17H,7-12H2,1-2H3
InChIKeyJCGSPDAPVVBVHZ-UHFFFAOYSA-N
MW584.00 g/mol
LogP5.42
Rot. Bonds9

About 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one

3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one (PubChem CID 156695734) has the molecular formula C29H27ClFN3O7 and a molecular weight of 584.00 g/mol. Its IUPAC name is 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one.

Molecular Properties

Compound Name3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
PubChem CID156695734
Molecular FormulaC29H27ClFN3O7
Molecular Weight584.00 g/mol
Exact Mass583.15
IUPAC Name3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
SMILESCOc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1cc(OC)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C29H27ClFN3O7/c1-38-27-17-26(22(30)16-24(27)34(36)37)41-25-6-3-18(14-28(25)39-2)13-21-20-15-19(31)4-5-23(20)33(29(21)35)8-7-32-9-11-40-12-10-32/h3-6,13-17H,7-12H2,1-2H3
InChIKeyJCGSPDAPVVBVHZ-UHFFFAOYSA-N
XLogP5.42
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.00
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,6-dichloro-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one
CID 156695737
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
3-(3-chloro-4-methoxyanilino)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110586590
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664041
(5E)-3-[(4-chlorophenyl)methyl]-5-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663633
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
(2E,6E)-2,6-bis[[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]methylidene]cyclohexan-1-one
CID 127034968
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
3-methoxy-4-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)benzaldehyde
CID 24507826
4-[3-[4,5-dimethoxy-2-(2-methoxy-5-methyl-4-nitrophenoxy)phenyl]propyl]morpholine
CID 170869403

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
The IUPAC name of 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one (CID 156695734) is 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one.
What is the SMILES notation for 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
The canonical SMILES for 3-[[4-(2-chloro-5-methoxy-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)ccc1Oc1cc(OC)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
The InChIKey is JCGSPDAPVVBVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O7/c1-38-27-17-26(22(30)16-24(27)34(36)37)41-25-6-3-18(14-28(25)39-2)13-21-20-15-19(31)4-5-23(20)33(29(21)35)8-7-32-9-11-40-12-10-32/h3-6,13-17H,7-12H2,1-2H3.
What are the key properties of 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one?
3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one has a molecular weight of 584.00 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloro-5-methoxy-4-nitrophenoxy)-3-methoxyphenyl]methylidene]-5-fluoro-1-(2-morpholin-4-ylethyl)indol-2-one is sourced from PubChem (CID 156695734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).