1-prop-2-enylindole-3-carboxylic acid

C12H11NO2 — CID 28599882

IUPAC1-prop-2-enylindole-3-carboxylic acid
SMILESC=CCn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15)
InChIKeyNBSNSQJYXCXGLK-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.53
Rot. Bonds3

About 1-prop-2-enylindole-3-carboxylic acid

1-prop-2-enylindole-3-carboxylic acid (PubChem CID 28599882) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-prop-2-enylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-enylindole-3-carboxylic acid
PubChem CID28599882
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name1-prop-2-enylindole-3-carboxylic acid
SMILESC=CCn1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15)
InChIKeyNBSNSQJYXCXGLK-UHFFFAOYSA-N
XLogP2.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.53
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

Indole-3-Carboxylic Acid
CID 69867
4-Quinolinecarboxylic acid
CID 10243
1-Methyl-1H-indole-3-carbaldehyde
CID 87894
1H-Indole-7-carboxylic acid
CID 74281
Quinoline-3-carboxylic acid
CID 80971
Methyl indole-3-carboxylate
CID 589098
1H-Indole-5-Carboxylic Acid
CID 74280
1H-indole-6-carboxylic acid
CID 595230
2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736289
8-Quinolinecarboxylic acid
CID 66582
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylindole-3-carboxylic acid?
The IUPAC name of 1-prop-2-enylindole-3-carboxylic acid (CID 28599882) is 1-prop-2-enylindole-3-carboxylic acid.
What is the SMILES notation for 1-prop-2-enylindole-3-carboxylic acid?
The canonical SMILES for 1-prop-2-enylindole-3-carboxylic acid is C=CCn1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-prop-2-enylindole-3-carboxylic acid?
The InChIKey is NBSNSQJYXCXGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h2-6,8H,1,7H2,(H,14,15).
What are the key properties of 1-prop-2-enylindole-3-carboxylic acid?
1-prop-2-enylindole-3-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylindole-3-carboxylic acid is sourced from PubChem (CID 28599882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).