1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid

C13H12FNO3 — CID 152576044

IUPAC1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid
SMILESO=C(O)c1cc2cc(CO)n(C3CC3)c2cc1F
InChIInChI=1S/C13H12FNO3/c14-11-5-12-7(4-10(11)13(17)18)3-9(6-16)15(12)8-1-2-8/h3-5,8,16H,1-2,6H2,(H,17,18)
InChIKeyYSMNKEWAZLEJDU-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.31
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid

1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid (PubChem CID 152576044) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid
PubChem CID152576044
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid
SMILESO=C(O)c1cc2cc(CO)n(C3CC3)c2cc1F
InChIInChI=1S/C13H12FNO3/c14-11-5-12-7(4-10(11)13(17)18)3-9(6-16)15(12)8-1-2-8/h3-5,8,16H,1-2,6H2,(H,17,18)
InChIKeyYSMNKEWAZLEJDU-UHFFFAOYSA-N
XLogP2.31
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid (CID 152576044) is 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid is O=C(O)c1cc2cc(CO)n(C3CC3)c2cc1F.
What is the InChIKey of 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid?
The InChIKey is YSMNKEWAZLEJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c14-11-5-12-7(4-10(11)13(17)18)3-9(6-16)15(12)8-1-2-8/h3-5,8,16H,1-2,6H2,(H,17,18).
What are the key properties of 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid?
1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-2-(hydroxymethyl)indole-5-carboxylic acid is sourced from PubChem (CID 152576044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).