4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid

C26H30FN3O5 — CID 67139734

IUPAC4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc2c(c1)C(C)(C)CN2CCCC(=O)O
InChIInChI=1S/C26H30FN3O5/c1-26(2)14-29(9-5-6-21(32)33)18-8-7-15(10-17(18)26)19(31)13-30-12-16-11-20(34-3)24(35-4)23(27)22(16)25(30)28/h7-8,10-11,28H,5-6,9,12-14H2,1-4H3,(H,32,33)/b28-25-
InChIKeyTZROMFCLKOVODN-FVDSYPCUSA-N
MW483.54 g/mol
LogP3.83
Rot. Bonds9

About 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid

4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid (PubChem CID 67139734) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid
PubChem CID67139734
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc2c(c1)C(C)(C)CN2CCCC(=O)O
InChIInChI=1S/C26H30FN3O5/c1-26(2)14-29(9-5-6-21(32)33)18-8-7-15(10-17(18)26)19(31)13-30-12-16-11-20(34-3)24(35-4)23(27)22(16)25(30)28/h7-8,10-11,28H,5-6,9,12-14H2,1-4H3,(H,32,33)/b28-25-
InChIKeyTZROMFCLKOVODN-FVDSYPCUSA-N
XLogP3.83
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-(1,3,3-trimethyl-2H-indol-5-yl)ethanone
CID 22929865
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
6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide
CID 67139406
2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67138494
2-[[3-tert-butyl-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid
CID 87284420
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
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
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;hydrobromide
CID 67139539
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
1-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67139117

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid?
The IUPAC name of 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) is 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1ccc2c(c1)C(C)(C)CN2CCCC(=O)O.
What is the InChIKey of 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid?
The InChIKey is TZROMFCLKOVODN-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-26(2)14-29(9-5-6-21(32)33)18-8-7-15(10-17(18)26)19(31)13-30-12-16-11-20(34-3)24(35-4)23(27)22(16)25(30)28/h7-8,10-11,28H,5-6,9,12-14H2,1-4H3,(H,32,33)/b28-25-.
What are the key properties of 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid?
4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid has a molecular weight of 483.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-3,3-dimethyl-2H-indol-1-yl]butanoic acid is sourced from PubChem (CID 67139734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).