1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid

C20H18FNO5 — CID 120691608

IUPAC1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1ccc(C(=O)CCC(=O)N2CC(C(=O)O)c3ccccc32)cc1F
InChIInChI=1S/C20H18FNO5/c1-27-18-8-6-12(10-15(18)21)17(23)7-9-19(24)22-11-14(20(25)26)13-4-2-3-5-16(13)22/h2-6,8,10,14H,7,9,11H2,1H3,(H,25,26)
InChIKeyHVWGEQKBKBCLIE-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.01
Rot. Bonds6

About 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691608) has the molecular formula C20H18FNO5 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691608
Molecular FormulaC20H18FNO5
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCOc1ccc(C(=O)CCC(=O)N2CC(C(=O)O)c3ccccc32)cc1F
InChIInChI=1S/C20H18FNO5/c1-27-18-8-6-12(10-15(18)21)17(23)7-9-19(24)22-11-14(20(25)26)13-4-2-3-5-16(13)22/h2-6,8,10,14H,7,9,11H2,1H3,(H,25,26)
InChIKeyHVWGEQKBKBCLIE-UHFFFAOYSA-N
XLogP3.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689256
1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691460
1-[2-(2-methoxy-5-methylphenyl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691732
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120746928
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691608) is 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid is COc1ccc(C(=O)CCC(=O)N2CC(C(=O)O)c3ccccc32)cc1F.
What is the InChIKey of 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is HVWGEQKBKBCLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5/c1-27-18-8-6-12(10-15(18)21)17(23)7-9-19(24)22-11-14(20(25)26)13-4-2-3-5-16(13)22/h2-6,8,10,14H,7,9,11H2,1H3,(H,25,26).
What are the key properties of 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 371.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).