2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid

C17H22FNO4 — CID 86610942

IUPAC2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN(C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C17H22FNO4/c1-5-11(15(20)21)13-9-19(16(22)23-17(2,3)4)14-7-6-10(18)8-12(13)14/h6-8,11,13H,5,9H2,1-4H3,(H,20,21)
InChIKeyYMXBGELSMFAZDT-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.78
Rot. Bonds3

About 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid

2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid (PubChem CID 86610942) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid
PubChem CID86610942
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN(C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C17H22FNO4/c1-5-11(15(20)21)13-9-19(16(22)23-17(2,3)4)14-7-6-10(18)8-12(13)14/h6-8,11,13H,5,9H2,1-4H3,(H,20,21)
InChIKeyYMXBGELSMFAZDT-UHFFFAOYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Carboxy-2-methyl-pentanoyl)-5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459098
Pentopril
CID 6917815
2,3-dihydro-1-methyl-2-thioxo-1H-indole-3-acetic acid
CID 5328536
1-(4-Carboxy-2-methylpentanoyl)-2,3-dihydro-1h-indole-2-carboxylic acid
CID 134126
Cyano-[5-fluoro-1-(4-methyl-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10065711
Cyano-[1-(4-methyl-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10870915
Cyano-[5-fluoro-1-(4-fluoro-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 10914823
Cyano-(5-fluoro-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 10933841
(1-Benzyl-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-cyano-acetic acid
CID 10947291
Cyano-(5-fluoro-2-oxo-1-propyl-2,3-dihydro-1H-indol-3-yl)-acetic acid
CID 10978722
Cyano-[1-(4-fluoro-benzyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]-acetic acid
CID 11834288
1-(3-Carboxy-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105671

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid?
The IUPAC name of 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid (CID 86610942) is 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid.
What is the SMILES notation for 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid?
The canonical SMILES for 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid is CCC(C(=O)O)C1CN(C(=O)OC(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid?
The InChIKey is YMXBGELSMFAZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-5-11(15(20)21)13-9-19(16(22)23-17(2,3)4)14-7-6-10(18)8-12(13)14/h6-8,11,13H,5,9H2,1-4H3,(H,20,21).
What are the key properties of 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid?
2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid has a molecular weight of 323.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]butanoic acid is sourced from PubChem (CID 86610942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).