(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid

C15H16ClNO3 — CID 82268930

IUPAC(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
SMILESCCOc1ccc2c(c1)c(/C=C/C(=O)O)c(Cl)n2CC
InChIInChI=1S/C15H16ClNO3/c1-3-17-13-7-5-10(20-4-2)9-12(13)11(15(17)16)6-8-14(18)19/h5-9H,3-4H2,1-2H3,(H,18,19)/b8-6+
InChIKeyOMWOWUCXBUDRMO-SOFGYWHQSA-N
MW293.75 g/mol
LogP3.81
Rot. Bonds5

About (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid

(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid (PubChem CID 82268930) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
PubChem CID82268930
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
SMILESCCOc1ccc2c(c1)c(/C=C/C(=O)O)c(Cl)n2CC
InChIInChI=1S/C15H16ClNO3/c1-3-17-13-7-5-10(20-4-2)9-12(13)11(15(17)16)6-8-14(18)19/h5-9H,3-4H2,1-2H3,(H,18,19)/b8-6+
InChIKeyOMWOWUCXBUDRMO-SOFGYWHQSA-N
XLogP3.81
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.81
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

(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82500275
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
(E)-3-(2-chloro-5-methoxy-1-methylindol-3-yl)prop-2-enoic acid
CID 82268867
2-chloro-5-ethoxy-1-methylindole-3-carbaldehyde
CID 82268916
5-ethoxy-1-ethylindole-2-carboxylic acid
CID 69018922
1-[2-chloro-5-ethoxy-1-(2-methylpropyl)indol-3-yl]ethanone
CID 82268944
5-ethoxy-1-ethyl-2-(trifluoromethyl)indole-3-carboxylic acid
CID 82036474
5-ethoxy-1-ethyl-N,3-dimethyl-N-phenylindole-2-carboxamide
CID 110499074
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
5-ethoxy-2-methyl-1-propylindole-3-carbaldehyde
CID 99991192
(E)-3-(2-chloro-5-methoxy-1-propylindol-3-yl)-2-methylprop-2-enoic acid
CID 82268884
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid (CID 82268930) is (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid is CCOc1ccc2c(c1)c(/C=C/C(=O)O)c(Cl)n2CC.
What is the InChIKey of (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid?
The InChIKey is OMWOWUCXBUDRMO-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-3-17-13-7-5-10(20-4-2)9-12(13)11(15(17)16)6-8-14(18)19/h5-9H,3-4H2,1-2H3,(H,18,19)/b8-6+.
What are the key properties of (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid?
(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid has a molecular weight of 293.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82268930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).