(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid

C15H17NO3 — CID 82500275

IUPAC(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCCOc1ccc2c(c1)c(/C=C/C(=O)O)c(C)n2C
InChIInChI=1S/C15H17NO3/c1-4-19-11-5-7-14-13(9-11)12(6-8-15(17)18)10(2)16(14)3/h5-9H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyHHRIXVQXPJKBHN-SOFGYWHQSA-N
MW259.31 g/mol
LogP2.98
Rot. Bonds4

About (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid

(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid (PubChem CID 82500275) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
PubChem CID82500275
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
SMILESCCOc1ccc2c(c1)c(/C=C/C(=O)O)c(C)n2C
InChIInChI=1S/C15H17NO3/c1-4-19-11-5-7-14-13(9-11)12(6-8-15(17)18)10(2)16(14)3/h5-9H,4H2,1-3H3,(H,17,18)/b8-6+
InChIKeyHHRIXVQXPJKBHN-SOFGYWHQSA-N
XLogP2.98
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.98
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-ethyl-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497374
(E)-3-(2-chloro-5-ethoxy-1-ethylindol-3-yl)prop-2-enoic acid
CID 82268930
(E)-3-(6-methoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 82497828
(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-2-methyl-1-propylindole-3-carbaldehyde
CID 99991192
2-(5-ethoxy-1,2-dimethylindol-3-yl)acetonitrile
CID 82494814
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-[2-chloro-5-methoxy-1-(2-methoxyethyl)indol-3-yl]prop-2-enoic acid
CID 82268905
5-methoxy-1,2-dimethyl-3-(2-nitroethenyl)indole
CID 77469691
(E)-3-(4,6-dimethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid
CID 98033691
(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid
CID 66768936

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid (CID 82500275) is (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid is CCOc1ccc2c(c1)c(/C=C/C(=O)O)c(C)n2C.
What is the InChIKey of (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
The InChIKey is HHRIXVQXPJKBHN-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-19-11-5-7-14-13(9-11)12(6-8-15(17)18)10(2)16(14)3/h5-9H,4H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid?
(E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethoxy-1,2-dimethylindol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 82500275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).