1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid

C15H15NO2 — CID 62309566

IUPAC1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
SMILESCC#CCn1c(C)c(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C15H15NO2/c1-4-5-8-16-11(3)10(2)13-9-12(15(17)18)6-7-14(13)16/h6-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyKESOWHWLDSHJDH-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.98
Rot. Bonds2

About 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid

1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid (PubChem CID 62309566) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
PubChem CID62309566
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
SMILESCC#CCn1c(C)c(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C15H15NO2/c1-4-5-8-16-11(3)10(2)13-9-12(15(17)18)6-7-14(13)16/h6-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyKESOWHWLDSHJDH-UHFFFAOYSA-N
XLogP2.98
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid (CID 62309566) is 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid is CC#CCn1c(C)c(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is KESOWHWLDSHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-4-5-8-16-11(3)10(2)13-9-12(15(17)18)6-7-14(13)16/h6-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid?
1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 62309566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).