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

C17H20FNO2 — CID 18466698

IUPAC(E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid
SMILESC/C(=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)/b16-11+
InChIKeyZBJPGCGXCAKNSP-LFIBNONCSA-N
MW289.35 g/mol
LogP4.62
Rot. Bonds3

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

(E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid (PubChem CID 18466698) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid
PubChem CID18466698
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name(E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid
SMILESC/C(=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)/b16-11+
InChIKeyZBJPGCGXCAKNSP-LFIBNONCSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
The IUPAC name of (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid (CID 18466698) is (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
The canonical SMILES for (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid is C/C(=C(\F)C(=O)O)c1ccc2c(c1)c(C)c(C)n2C(C)C.
What is the InChIKey of (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
The InChIKey is ZBJPGCGXCAKNSP-LFIBNONCSA-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)/b16-11+.
What are the key properties of (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid?
(E)-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 (E)-3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 18466698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).