(E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid

C15H14FNO2 — CID 82279046

IUPAC(E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid
SMILESCn1cc(/C(=C/C(=O)O)C2CC2)c2cccc(F)c21
InChIInChI=1S/C15H14FNO2/c1-17-8-12(10-3-2-4-13(16)15(10)17)11(7-14(18)19)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,18,19)/b11-7+
InChIKeyRVHIDBAEGOUGEE-YRNVUSSQSA-N
MW259.28 g/mol
LogP3.20
Rot. Bonds3

About (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid

(E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid (PubChem CID 82279046) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid
PubChem CID82279046
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name(E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid
SMILESCn1cc(/C(=C/C(=O)O)C2CC2)c2cccc(F)c21
InChIInChI=1S/C15H14FNO2/c1-17-8-12(10-3-2-4-13(16)15(10)17)11(7-14(18)19)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,18,19)/b11-7+
InChIKeyRVHIDBAEGOUGEE-YRNVUSSQSA-N
XLogP3.20
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.20
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-cyclobutyl-3-(1-methylindol-3-yl)prop-2-enoic acid
CID 82277342
2-amino-1-(7-fluoro-1-methylindol-3-yl)ethanone
CID 82659307
(E)-3-cyclopropyl-3-(7-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82277818
(Z)-3-cyclopropyl-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 115023312
8-fluoro-3-(hydroxymethyl)-1-methylquinolin-4-one
CID 12807888
8-fluoro-1-methyl-4-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 43832085
(E)-3-(7-methoxy-1-methylindol-3-yl)-4-methylpent-2-enoic acid
CID 82278744
2-[(7-fluoro-1-methylindol-3-yl)methyl]cyclopentan-1-ol
CID 84632821
cyclopentyl-(1-methyl-7-propan-2-ylindol-3-yl)methanone
CID 82278814
N-(3-chloro-2-methylphenyl)-8-fluoro-1-methyl-4-oxoquinoline-3-carboxamide
CID 43832131
3-(7-fluoro-1-methylindol-3-yl)-4-methylpentanoic acid
CID 82278711
(7-fluoro-1-methylindol-3-yl)methanethiol
CID 117182099

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid (CID 82279046) is (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid is Cn1cc(/C(=C/C(=O)O)C2CC2)c2cccc(F)c21.
What is the InChIKey of (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid?
The InChIKey is RVHIDBAEGOUGEE-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-17-8-12(10-3-2-4-13(16)15(10)17)11(7-14(18)19)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,18,19)/b11-7+.
What are the key properties of (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid?
(E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid has a molecular weight of 259.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-3-(7-fluoro-1-methylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82279046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).