1-pent-3-ynylindole-6-carboxylic acid

C14H13NO2 — CID 104808364

IUPAC1-pent-3-ynylindole-6-carboxylic acid
SMILESCC#CCCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H13NO2/c1-2-3-4-8-15-9-7-11-5-6-12(14(16)17)10-13(11)15/h5-7,9-10H,4,8H2,1H3,(H,16,17)
InChIKeyXKLFMKZMTLZJFL-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.75
Rot. Bonds3

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

1-pent-3-ynylindole-6-carboxylic acid (PubChem CID 104808364) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-pent-3-ynylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-pent-3-ynylindole-6-carboxylic acid
PubChem CID104808364
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-pent-3-ynylindole-6-carboxylic acid
SMILESCC#CCCn1ccc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H13NO2/c1-2-3-4-8-15-9-7-11-5-6-12(14(16)17)10-13(11)15/h5-7,9-10H,4,8H2,1H3,(H,16,17)
InChIKeyXKLFMKZMTLZJFL-UHFFFAOYSA-N
XLogP2.75
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.75
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-pent-3-ynylindole-6-carboxylic acid?
The IUPAC name of 1-pent-3-ynylindole-6-carboxylic acid (CID 104808364) is 1-pent-3-ynylindole-6-carboxylic acid.
What is the SMILES notation for 1-pent-3-ynylindole-6-carboxylic acid?
The canonical SMILES for 1-pent-3-ynylindole-6-carboxylic acid is CC#CCCn1ccc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-pent-3-ynylindole-6-carboxylic acid?
The InChIKey is XKLFMKZMTLZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-3-4-8-15-9-7-11-5-6-12(14(16)17)10-13(11)15/h5-7,9-10H,4,8H2,1H3,(H,16,17).
What are the key properties of 1-pent-3-ynylindole-6-carboxylic acid?
1-pent-3-ynylindole-6-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynylindole-6-carboxylic acid is sourced from PubChem (CID 104808364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).