methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate

C14H14FNO2 — CID 89320664

IUPACmethyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate
SMILESCOC(=O)C/C=C/c1cc(F)cc2c(C)c[nH]c12
InChIInChI=1S/C14H14FNO2/c1-9-8-16-14-10(4-3-5-13(17)18-2)6-11(15)7-12(9)14/h3-4,6-8,16H,5H2,1-2H3/b4-3+
InChIKeyKBKFSLUWJDQAMA-ONEGZZNKSA-N
MW247.27 g/mol
LogP3.19
Rot. Bonds3

About methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate

methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate (PubChem CID 89320664) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate
PubChem CID89320664
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Namemethyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate
SMILESCOC(=O)C/C=C/c1cc(F)cc2c(C)c[nH]c12
InChIInChI=1S/C14H14FNO2/c1-9-8-16-14-10(4-3-5-13(17)18-2)6-11(15)7-12(9)14/h3-4,6-8,16H,5H2,1-2H3/b4-3+
InChIKeyKBKFSLUWJDQAMA-ONEGZZNKSA-N
XLogP3.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(4-methyl-6-oxo-1H-pyridin-3-yl)but-3-enoate
CID 170500661
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
methyl 4-(3-chloro-5-fluoro-2-hydroxyphenyl)but-3-enoate
CID 170500822
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
(E)-N-(2,4-difluorophenyl)sulfonyl-3-(5-fluoro-3-methyl-1H-indol-7-yl)prop-2-enamide
CID 66917858
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate
CID 170500810
methyl 4-(4-oxo-1H-pyridin-2-yl)but-3-enoate
CID 170500382
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl 4-(4-oxo-1H-quinolin-7-yl)but-3-enoate
CID 170501649
ethyl 4-(6-fluoro-4-methyl-3-pyridinyl)but-3-enoate
CID 170795829

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate?
The IUPAC name of methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate (CID 89320664) is methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate.
What is the SMILES notation for methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate?
The canonical SMILES for methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate is COC(=O)C/C=C/c1cc(F)cc2c(C)c[nH]c12.
What is the InChIKey of methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate?
The InChIKey is KBKFSLUWJDQAMA-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-9-8-16-14-10(4-3-5-13(17)18-2)6-11(15)7-12(9)14/h3-4,6-8,16H,5H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate?
methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate has a molecular weight of 247.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(5-fluoro-3-methyl-1H-indol-7-yl)but-3-enoate is sourced from PubChem (CID 89320664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).