3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid

C19H17F2NO2 — CID 150932878

IUPAC3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid
SMILESCC(C)(C)C1=c2ccccc2=NC1(C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2NO2/c1-18(2,3)16-12-6-4-5-7-15(12)22-19(16,17(23)24)13-9-8-11(20)10-14(13)21/h4-10H,1-3H3,(H,23,24)
InChIKeyLGJXHNQNGQJQMT-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.77
Rot. Bonds2

About 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid

3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid (PubChem CID 150932878) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid
PubChem CID150932878
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid
SMILESCC(C)(C)C1=c2ccccc2=NC1(C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C19H17F2NO2/c1-18(2,3)16-12-6-4-5-7-15(12)22-19(16,17(23)24)13-9-8-11(20)10-14(13)21/h4-10H,1-3H3,(H,23,24)
InChIKeyLGJXHNQNGQJQMT-UHFFFAOYSA-N
XLogP2.77
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid (CID 150932878) is 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid is CC(C)(C)C1=c2ccccc2=NC1(C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid?
The InChIKey is LGJXHNQNGQJQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-18(2,3)16-12-6-4-5-7-15(12)22-19(16,17(23)24)13-9-8-11(20)10-14(13)21/h4-10H,1-3H3,(H,23,24).
What are the key properties of 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid?
3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(2,4-difluorophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 150932878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).