1-but-3-ynylindole-6-carboxylic acid

C13H11NO2 — CID 63750392

IUPAC1-but-3-ynylindole-6-carboxylic acid
SMILESC#CCCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H11NO2/c1-2-3-7-14-8-6-10-4-5-11(13(15)16)9-12(10)14/h1,4-6,8-9H,3,7H2,(H,15,16)
InChIKeyZWGNGHQFLPSZDW-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.36
Rot. Bonds3

About 1-but-3-ynylindole-6-carboxylic acid

1-but-3-ynylindole-6-carboxylic acid (PubChem CID 63750392) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-but-3-ynylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-but-3-ynylindole-6-carboxylic acid
PubChem CID63750392
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name1-but-3-ynylindole-6-carboxylic acid
SMILESC#CCCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H11NO2/c1-2-3-7-14-8-6-10-4-5-11(13(15)16)9-12(10)14/h1,4-6,8-9H,3,7H2,(H,15,16)
InChIKeyZWGNGHQFLPSZDW-UHFFFAOYSA-N
XLogP2.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
4-Quinolinecarboxylic acid
CID 10243
1H-indole-6-carboxylic acid
CID 595230
2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl indole-6-carboxylate
CID 639844
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
1-Methylindole-3-carboxylic acid
CID 854040
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynylindole-6-carboxylic acid?
The IUPAC name of 1-but-3-ynylindole-6-carboxylic acid (CID 63750392) is 1-but-3-ynylindole-6-carboxylic acid.
What is the SMILES notation for 1-but-3-ynylindole-6-carboxylic acid?
The canonical SMILES for 1-but-3-ynylindole-6-carboxylic acid is C#CCCn1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-but-3-ynylindole-6-carboxylic acid?
The InChIKey is ZWGNGHQFLPSZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-2-3-7-14-8-6-10-4-5-11(13(15)16)9-12(10)14/h1,4-6,8-9H,3,7H2,(H,15,16).
What are the key properties of 1-but-3-ynylindole-6-carboxylic acid?
1-but-3-ynylindole-6-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynylindole-6-carboxylic acid is sourced from PubChem (CID 63750392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).