(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid

C15H17NO3 — CID 80643016

IUPAC(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
SMILESCCOc1ccc2c(ccn2C/C=C(/C)C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-3-19-13-4-5-14-12(10-13)7-9-16(14)8-6-11(2)15(17)18/h4-7,9-10H,3,8H2,1-2H3,(H,17,18)/b11-6-
InChIKeyCVNHRYFVPGYJDB-WDZFZDKYSA-N
MW259.31 g/mol
LogP3.07
Rot. Bonds5

About (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid

(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid (PubChem CID 80643016) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
PubChem CID80643016
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
SMILESCCOc1ccc2c(ccn2C/C=C(/C)C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-3-19-13-4-5-14-12(10-13)7-9-16(14)8-6-11(2)15(17)18/h4-7,9-10H,3,8H2,1-2H3,(H,17,18)/b11-6-
InChIKeyCVNHRYFVPGYJDB-WDZFZDKYSA-N
XLogP3.07
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-methoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 77074701
(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
CID 80643451
(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid
CID 80648941
(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
CID 107919718
2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
CID 113398041
3-(5-ethoxyindol-1-yl)propanal
CID 80643533
ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
5-methoxy-1-(3-methylbut-2-enyl)indole
CID 116619398
1-(5-ethoxyindol-1-yl)-3-methylpentan-2-one
CID 80643029
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
2-[1-[(5-ethoxyindol-1-yl)methyl]cyclopropyl]acetic acid
CID 80643258
4-(5-ethoxyindol-1-yl)butan-2-ol
CID 116624097

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid (CID 80643016) is (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid is CCOc1ccc2c(ccn2C/C=C(/C)C(=O)O)c1.
What is the InChIKey of (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is CVNHRYFVPGYJDB-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-19-13-4-5-14-12(10-13)7-9-16(14)8-6-11(2)15(17)18/h4-7,9-10H,3,8H2,1-2H3,(H,17,18)/b11-6-.
What are the key properties of (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid?
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 80643016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).