2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone

C23H26FN3O3 — CID 22929865

IUPAC2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc2c(c1)C(C)(C)CN2C
InChIInChI=1S/C23H26FN3O3/c1-23(2)12-26(3)16-7-6-13(8-15(16)23)17(28)11-27-10-14-9-18(29-4)21(30-5)20(24)19(14)22(27)25/h6-9,25H,10-12H2,1-5H3/b25-22-
InChIKeyVYHDLIOWWCKPIX-LVWGJNHUSA-N
MW411.48 g/mol
LogP3.59
Rot. Bonds5

About 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone

2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone (PubChem CID 22929865) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone
PubChem CID22929865
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc2c(c1)C(C)(C)CN2C
InChIInChI=1S/C23H26FN3O3/c1-23(2)12-26(3)16-7-6-13(8-15(16)23)17(28)11-27-10-14-9-18(29-4)21(30-5)20(24)19(14)22(27)25/h6-9,25H,10-12H2,1-5H3/b25-22-
InChIKeyVYHDLIOWWCKPIX-LVWGJNHUSA-N
XLogP3.59
TPSA65.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid
CID 67139734
2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67138494
5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one
CID 174440874
2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone
CID 67139540
2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone;hydrobromide
CID 67139539
1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67139117
1-[3-tert-butyl-4-methoxy-5-(1,3-oxazol-5-yl)phenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67137694
1-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
CID 87284801
2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]-3-phenylpropanoic acid
CID 67139980
3-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
CID 69458927
4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide
CID 67137763
2-[1-[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid
CID 67139753

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone?
The IUPAC name of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone (CID 22929865) is 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone.
What is the SMILES notation for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone?
The canonical SMILES for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc2c(c1)C(C)(C)CN2C.
What is the InChIKey of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone?
The InChIKey is VYHDLIOWWCKPIX-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-23(2)12-26(3)16-7-6-13(8-15(16)23)17(28)11-27-10-14-9-18(29-4)21(30-5)20(24)19(14)22(27)25/h6-9,25H,10-12H2,1-5H3/b25-22-.
What are the key properties of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone?
2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone has a molecular weight of 411.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone is sourced from PubChem (CID 22929865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).