3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid

C12H9F2NO4 — CID 15747650

IUPAC3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C12H9F2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
InChIKeyJJZHXQCENKNTDW-UHFFFAOYSA-N
MW269.20 g/mol
LogP2.16
Rot. Bonds4

About 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid (PubChem CID 15747650) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid
PubChem CID15747650
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Name3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C12H9F2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
InChIKeyJJZHXQCENKNTDW-UHFFFAOYSA-N
XLogP2.16
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid (CID 15747650) is 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2cc(F)cc(F)c12.
What is the InChIKey of 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid?
The InChIKey is JJZHXQCENKNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid has a molecular weight of 269.20 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-4,6-difluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 15747650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).