(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid

C15H15ClFNO2 — CID 82269277

IUPAC(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
SMILESCC(C)Cn1c(Cl)c(/C=C/C(=O)O)c2cccc(F)c21
InChIInChI=1S/C15H15ClFNO2/c1-9(2)8-18-14-10(4-3-5-12(14)17)11(15(18)16)6-7-13(19)20/h3-7,9H,8H2,1-2H3,(H,19,20)/b7-6+
InChIKeyGYTJMFFTRXZDGO-VOTSOKGWSA-N
MW295.74 g/mol
LogP4.19
Rot. Bonds4

About (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid

(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid (PubChem CID 82269277) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
PubChem CID82269277
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Name(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
SMILESCC(C)Cn1c(Cl)c(/C=C/C(=O)O)c2cccc(F)c21
InChIInChI=1S/C15H15ClFNO2/c1-9(2)8-18-14-10(4-3-5-12(14)17)11(15(18)16)6-7-13(19)20/h3-7,9H,8H2,1-2H3,(H,19,20)/b7-6+
InChIKeyGYTJMFFTRXZDGO-VOTSOKGWSA-N
XLogP4.19
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 54.19
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

(E)-3-[2-chloro-7-methoxy-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid
CID 82269408
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262
2-chloro-7-fluoro-1-[(4-fluorophenyl)methyl]indole-3-carbaldehyde
CID 82269315
1-(2-chloro-1-ethyl-7-fluoroindol-3-yl)ethanol
CID 82269259
(E)-3-[3-fluoro-2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726668
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134631140
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
(E)-3-[3-chloro-2-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 112614349
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
(E)-3-(7-bromo-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82502304
(E)-3-[1-(2-methylpropyl)pyrazol-3-yl]prop-2-enoic acid
CID 154882389

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid (CID 82269277) is (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid is CC(C)Cn1c(Cl)c(/C=C/C(=O)O)c2cccc(F)c21.
What is the InChIKey of (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
The InChIKey is GYTJMFFTRXZDGO-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-9(2)8-18-14-10(4-3-5-12(14)17)11(15(18)16)6-7-13(19)20/h3-7,9H,8H2,1-2H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid?
(E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid has a molecular weight of 295.74 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-7-fluoro-1-(2-methylpropyl)indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82269277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).