(E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C16H14FNO2S — CID 103501685

IUPAC(E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCc3ccc(F)cc32)s1
InChIInChI=1S/C16H14FNO2S/c17-12-2-1-11-7-8-18(15(11)9-12)10-14-4-3-13(21-14)5-6-16(19)20/h1-6,9H,7-8,10H2,(H,19,20)/b6-5+
InChIKeyNGRYOFZFHFDGNL-AATRIKPKSA-N
MW303.36 g/mol
LogP3.55
Rot. Bonds4

About (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 103501685) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID103501685
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name(E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCc3ccc(F)cc32)s1
InChIInChI=1S/C16H14FNO2S/c17-12-2-1-11-7-8-18(15(11)9-12)10-14-4-3-13(21-14)5-6-16(19)20/h1-6,9H,7-8,10H2,(H,19,20)/b6-5+
InChIKeyNGRYOFZFHFDGNL-AATRIKPKSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]methyl]ethanamine
CID 107557641
3-[5-[(2-oxoazocan-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917766
5-fluoro-2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 103503739
5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 103498030
3-[5-[(3,3-dimethylpiperidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77016538
(3R)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one
CID 146175141
4-amino-2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]phenol
CID 103494091
3-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophene-2-carbohydrazide
CID 103503781
(E)-3-[5-[(4-oxo-1-pyridinyl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 55127568
1-[(4-bromophenyl)methyl]-6-fluoro-2,3-dihydroindole
CID 103501587
1-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]-1,2-oxazol-3-yl]-N-methylmethanamine
CID 103503080
4-(6-fluoro-2,3-dihydroindol-1-yl)butanehydrazide
CID 103503791

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 103501685) is (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CN2CCc3ccc(F)cc32)s1.
What is the InChIKey of (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NGRYOFZFHFDGNL-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-12-2-1-11-7-8-18(15(11)9-12)10-14-4-3-13(21-14)5-6-16(19)20/h1-6,9H,7-8,10H2,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 103501685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).