3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid

C17H20FNO2 — CID 70158025

IUPAC3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc2c(c1)c(C)c(C)n2C(C)C
InChIInChI=1S/C17H20FNO2/c1-9(2)19-12(5)10(3)14-8-13(6-7-15(14)19)11(4)16(18)17(20)21/h6-9H,1-5H3,(H,20,21)
InChIKeyZBJPGCGXCAKNSP-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.62
Rot. Bonds3

About 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid

3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid (PubChem CID 70158025) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid
PubChem CID70158025
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc2c(c1)c(C)c(C)n2C(C)C
InChIInChI=1S/C17H20FNO2/c1-9(2)19-12(5)10(3)14-8-13(6-7-15(14)19)11(4)16(18)17(20)21/h6-9H,1-5H3,(H,20,21)
InChIKeyZBJPGCGXCAKNSP-UHFFFAOYSA-N
XLogP4.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
CID 54041408
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292
2-(5-fluoro-2-methyl-1-propan-2-ylindol-3-yl)-2-hydroxyacetic acid
CID 115072997
ethyl 6-fluoro-9-propan-2-ylcarbazole-3-carboxylate
CID 10968558
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid
CID 123187448
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
CID 62309566
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
The IUPAC name of 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid (CID 70158025) is 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
The canonical SMILES for 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid is CC(=C(F)C(=O)O)c1ccc2c(c1)c(C)c(C)n2C(C)C.
What is the InChIKey of 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
The InChIKey is ZBJPGCGXCAKNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-9(2)19-12(5)10(3)14-8-13(6-7-15(14)19)11(4)16(18)17(20)21/h6-9H,1-5H3,(H,20,21).
What are the key properties of 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid has a molecular weight of 289.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 70158025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).