4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid

C19H17F2NO3 — CID 71765800

IUPAC4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(CO)c1ccc(-c2c(F)cc3[nH]cc(C(=O)O)c3c2F)cc1
InChIInChI=1S/C19H17F2NO3/c1-19(2,9-23)11-5-3-10(4-6-11)15-13(20)7-14-16(17(15)21)12(8-22-14)18(24)25/h3-8,22-23H,9H2,1-2H3,(H,24,25)
InChIKeyYVBSJPQSGAJIPG-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.08
Rot. Bonds4

About 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid

4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 71765800) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
PubChem CID71765800
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid
SMILESCC(C)(CO)c1ccc(-c2c(F)cc3[nH]cc(C(=O)O)c3c2F)cc1
InChIInChI=1S/C19H17F2NO3/c1-19(2,9-23)11-5-3-10(4-6-11)15-13(20)7-14-16(17(15)21)12(8-22-14)18(24)25/h3-8,22-23H,9H2,1-2H3,(H,24,25)
InChIKeyYVBSJPQSGAJIPG-UHFFFAOYSA-N
XLogP4.08
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid (CID 71765800) is 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid is CC(C)(CO)c1ccc(-c2c(F)cc3[nH]cc(C(=O)O)c3c2F)cc1.
What is the InChIKey of 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is YVBSJPQSGAJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-19(2,9-23)11-5-3-10(4-6-11)15-13(20)7-14-16(17(15)21)12(8-22-14)18(24)25/h3-8,22-23H,9H2,1-2H3,(H,24,25).
What are the key properties of 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid?
4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 71765800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).