1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid

C13H11NO3 — CID 107986860

IUPAC1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
SMILESCC#CC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C13H11NO3/c1-2-5-12(15)14-8-10(13(16)17)9-6-3-4-7-11(9)14/h3-4,6-7,10H,8H2,1H3,(H,16,17)
InChIKeyTVFQRFWAJIKDTI-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.22
Rot. Bonds1

About 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid

1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 107986860) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID107986860
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid
SMILESCC#CC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C13H11NO3/c1-2-5-12(15)14-8-10(13(16)17)9-6-3-4-7-11(9)14/h3-4,6-7,10H,8H2,1H3,(H,16,17)
InChIKeyTVFQRFWAJIKDTI-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.22
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

(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575403
1-(pent-3-ynylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 116644685
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
1-(4-iodobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564506
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-(pyrrolidine-1-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565141
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
(3S)-1-(3-methylfuran-2-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 124574082
1-(2-bromobenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564888

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid (CID 107986860) is 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid is CC#CC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is TVFQRFWAJIKDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-2-5-12(15)14-8-10(13(16)17)9-6-3-4-7-11(9)14/h3-4,6-7,10H,8H2,1H3,(H,16,17).
What are the key properties of 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid?
1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 229.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 107986860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).