2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid

C18H17FN2O5 — CID 90907989

IUPAC2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid
SMILESCOc1ccc(C(Nc2ccc(F)c3c(O)[nH]cc23)C(=O)O)cc1OC
InChIInChI=1S/C18H17FN2O5/c1-25-13-6-3-9(7-14(13)26-2)16(18(23)24)21-12-5-4-11(19)15-10(12)8-20-17(15)22/h3-8,16,20-22H,1-2H3,(H,23,24)
InChIKeyACVRXRDPAXHECI-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.27
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid

2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid (PubChem CID 90907989) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid
PubChem CID90907989
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid
SMILESCOc1ccc(C(Nc2ccc(F)c3c(O)[nH]cc23)C(=O)O)cc1OC
InChIInChI=1S/C18H17FN2O5/c1-25-13-6-3-9(7-14(13)26-2)16(18(23)24)21-12-5-4-11(19)15-10(12)8-20-17(15)22/h3-8,16,20-22H,1-2H3,(H,23,24)
InChIKeyACVRXRDPAXHECI-UHFFFAOYSA-N
XLogP3.27
TPSA103.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid with MolForge

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Related Compounds

3-(1H-Indol-3-yl)-2-[(4-methoxy-benzyl)-(3,4,5-trimethoxy-benzyl)-amino]-propionic acid
CID 44368417
(3r)-3-{[3-(5-Fluoro-1h-indol-3-yl)propyl]amino}-8-methoxychromane-5-carboxylic acid
CID 69187953
Methyl 3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 90689235
3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N,N-dimethylpropanamide
CID 90731182
3-[3,4-Bis(difluoromethoxy)phenyl]-3-[7-(cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]propanoic acid
CID 91019297
2-(3,4-dimethoxyphenyl)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
CID 91253611
3-[7-(Cyclopropanecarbonylamino)-1-hydroxyisoindol-2-yl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 91259056
Methyl 3-(7-amino-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 91275705
3-(7-Acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 91347762
2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]acetic acid
CID 91405869
2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methoxy-4-[(2R)-1-[[3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]phenyl]acetic acid
CID 91534032
Methyl 3-(7-acetamido-1-hydroxyisoindol-2-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 91554551

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid (CID 90907989) is 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid is COc1ccc(C(Nc2ccc(F)c3c(O)[nH]cc23)C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid?
The InChIKey is ACVRXRDPAXHECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-25-13-6-3-9(7-14(13)26-2)16(18(23)24)21-12-5-4-11(19)15-10(12)8-20-17(15)22/h3-8,16,20-22H,1-2H3,(H,23,24).
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid?
2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid has a molecular weight of 360.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[(7-fluoro-1-hydroxy-2H-isoindol-4-yl)amino]acetic acid is sourced from PubChem (CID 90907989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).