1-prop-2-ynylindole-2-carboxylic acid

C12H9NO2 — CID 18327565

IUPAC1-prop-2-ynylindole-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C12H9NO2/c1-2-7-13-10-6-4-3-5-9(10)8-11(13)12(14)15/h1,3-6,8H,7H2,(H,14,15)
InChIKeyGSMVIBLZIJLKPF-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.97
Rot. Bonds2

About 1-prop-2-ynylindole-2-carboxylic acid

1-prop-2-ynylindole-2-carboxylic acid (PubChem CID 18327565) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-prop-2-ynylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-ynylindole-2-carboxylic acid
PubChem CID18327565
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name1-prop-2-ynylindole-2-carboxylic acid
SMILESC#CCn1c(C(=O)O)cc2ccccc21
InChIInChI=1S/C12H9NO2/c1-2-7-13-10-6-4-3-5-9(10)8-11(13)12(14)15/h1,3-6,8H,7H2,(H,14,15)
InChIKeyGSMVIBLZIJLKPF-UHFFFAOYSA-N
XLogP1.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylindole-2-carboxylic acid?
The IUPAC name of 1-prop-2-ynylindole-2-carboxylic acid (CID 18327565) is 1-prop-2-ynylindole-2-carboxylic acid.
What is the SMILES notation for 1-prop-2-ynylindole-2-carboxylic acid?
The canonical SMILES for 1-prop-2-ynylindole-2-carboxylic acid is C#CCn1c(C(=O)O)cc2ccccc21.
What is the InChIKey of 1-prop-2-ynylindole-2-carboxylic acid?
The InChIKey is GSMVIBLZIJLKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-2-7-13-10-6-4-3-5-9(10)8-11(13)12(14)15/h1,3-6,8H,7H2,(H,14,15).
What are the key properties of 1-prop-2-ynylindole-2-carboxylic acid?
1-prop-2-ynylindole-2-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylindole-2-carboxylic acid is sourced from PubChem (CID 18327565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).