5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one

C25H31FN6O4 — CID 174440874

IUPAC5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one
SMILES[H]/N=C1\c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc2c(c1)C(NC)(NC)C(=O)N2NC
InChIInChI=1S/C25H31FN6O4/c1-6-35-19-11-15-12-31(23(27)20(15)21(26)22(19)36-7-2)13-18(33)14-8-9-17-16(10-14)25(28-3,29-4)24(34)32(17)30-5/h8-11,27-30H,6-7,12-13H2,1-5H3/b27-23+
InChIKeyLDYKIJUVPKHCEG-SLEBQGDGSA-N
MW498.56 g/mol
LogP1.72
Rot. Bonds10

About 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one

5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one (PubChem CID 174440874) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one.

Molecular Properties

Compound Name5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one
PubChem CID174440874
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC Name5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one
SMILES[H]/N=C1\c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc2c(c1)C(NC)(NC)C(=O)N2NC
InChIInChI=1S/C25H31FN6O4/c1-6-35-19-11-15-12-31(23(27)20(15)21(26)22(19)36-7-2)13-18(33)14-8-9-17-16(10-14)25(28-3,29-4)24(34)32(17)30-5/h8-11,27-30H,6-7,12-13H2,1-5H3/b27-23+
InChIKeyLDYKIJUVPKHCEG-SLEBQGDGSA-N
XLogP1.72
TPSA119.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67139923
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67137347
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
CID 25102154
3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
CID 67136889
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
CID 67137972
2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone
CID 22929865
N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 58137416
2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
CID 69460707
1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67138097
1-[3-butyl-4-methoxy-5-(methylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 69173712
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate
CID 67136926
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
CID 67138797

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one?
The IUPAC name of 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one (CID 174440874) is 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one.
What is the SMILES notation for 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one?
The canonical SMILES for 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one is [H]/N=C1\c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc2c(c1)C(NC)(NC)C(=O)N2NC.
What is the InChIKey of 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one?
The InChIKey is LDYKIJUVPKHCEG-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-6-35-19-11-15-12-31(23(27)20(15)21(26)22(19)36-7-2)13-18(33)14-8-9-17-16(10-14)25(28-3,29-4)24(34)32(17)30-5/h8-11,27-30H,6-7,12-13H2,1-5H3/b27-23+.
What are the key properties of 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one?
5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one has a molecular weight of 498.56 g/mol, XLogP of 1.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one is sourced from PubChem (CID 174440874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).