1-[(E)-but-2-enyl]indole-4-carboxylic acid

C13H13NO2 — CID 43316639

IUPAC1-[(E)-but-2-enyl]indole-4-carboxylic acid
SMILESC/C=C/Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H13NO2/c1-2-3-8-14-9-7-10-11(13(15)16)5-4-6-12(10)14/h2-7,9H,8H2,1H3,(H,15,16)/b3-2+
InChIKeyDIFPDODCERBMSI-NSCUHMNNSA-N
MW215.25 g/mol
LogP2.92
Rot. Bonds3

About 1-[(E)-but-2-enyl]indole-4-carboxylic acid

1-[(E)-but-2-enyl]indole-4-carboxylic acid (PubChem CID 43316639) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]indole-4-carboxylic acid
PubChem CID43316639
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-[(E)-but-2-enyl]indole-4-carboxylic acid
SMILESC/C=C/Cn1ccc2c(C(=O)O)cccc21
InChIInChI=1S/C13H13NO2/c1-2-3-8-14-9-7-10-11(13(15)16)5-4-6-12(10)14/h2-7,9H,8H2,1H3,(H,15,16)/b3-2+
InChIKeyDIFPDODCERBMSI-NSCUHMNNSA-N
XLogP2.92
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-3-chloro-2-methylprop-2-enyl]indole-4-carboxylic acid
CID 106438900
1-(2-methylbutyl)indole-4-carboxylic acid
CID 62105505
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
CID 67086782
1-[(E)-but-2-enyl]-4-methoxyindole
CID 83173712
1-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 43316574
1-(2,2,3,3,3-pentafluoropropyl)indole-4-carboxylic acid
CID 121494134
1-(2-propoxyethyl)indole-4-carboxylic acid
CID 106453856
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)indole-4-carboxylic acid
CID 79619823
1-[(5-ethylthiophen-2-yl)methyl]indole-4-carboxylic acid
CID 43316617
1-(cyclohexylmethyl)indole-4-carboxylic acid
CID 43316618
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
CID 107043944

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]indole-4-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enyl]indole-4-carboxylic acid (CID 43316639) is 1-[(E)-but-2-enyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enyl]indole-4-carboxylic acid is C/C=C/Cn1ccc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(E)-but-2-enyl]indole-4-carboxylic acid?
The InChIKey is DIFPDODCERBMSI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-3-8-14-9-7-10-11(13(15)16)5-4-6-12(10)14/h2-7,9H,8H2,1H3,(H,15,16)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]indole-4-carboxylic acid?
1-[(E)-but-2-enyl]indole-4-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]indole-4-carboxylic acid is sourced from PubChem (CID 43316639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).