1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid

C23H21NO4 — CID 123395211

IUPAC1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid
SMILESC=C(Cn1ccc2cc(C(=O)O)ccc21)C(=C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H21NO4/c1-4-28-23(27)18-7-5-17(6-8-18)16(3)15(2)14-24-12-11-19-13-20(22(25)26)9-10-21(19)24/h5-13H,2-4,14H2,1H3,(H,25,26)
InChIKeyVSLSNLVXJGDOIV-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.79
Rot. Bonds7

About 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid

1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid (PubChem CID 123395211) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid
PubChem CID123395211
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid
SMILESC=C(Cn1ccc2cc(C(=O)O)ccc21)C(=C)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H21NO4/c1-4-28-23(27)18-7-5-17(6-8-18)16(3)15(2)14-24-12-11-19-13-20(22(25)26)9-10-21(19)24/h5-13H,2-4,14H2,1H3,(H,25,26)
InChIKeyVSLSNLVXJGDOIV-UHFFFAOYSA-N
XLogP4.79
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29127327
ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
CID 110831059
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
ethyl 1-formylindole-5-carboxylate
CID 139975474
1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
CID 46868198
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
CID 175926008
CID 175926008
1-(3-ethylsulfanylpropyl)indole-5-carboxylic acid
CID 113473794

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid (CID 123395211) is 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid is C=C(Cn1ccc2cc(C(=O)O)ccc21)C(=C)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid?
The InChIKey is VSLSNLVXJGDOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-4-28-23(27)18-7-5-17(6-8-18)16(3)15(2)14-24-12-11-19-13-20(22(25)26)9-10-21(19)24/h5-13H,2-4,14H2,1H3,(H,25,26).
What are the key properties of 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid?
1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxycarbonylphenyl)-2-methylidenebut-3-enyl]indole-5-carboxylic acid is sourced from PubChem (CID 123395211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).