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

C17H13F2NO4 — CID 86698635

IUPAC4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCO)cc3)c(F)c12
InChIInChI=1S/C17H13F2NO4/c18-12-7-13-15(11(8-20-13)17(22)23)16(19)14(12)9-1-3-10(4-2-9)24-6-5-21/h1-4,7-8,20-21H,5-6H2,(H,22,23)
InChIKeyQWKKIHLNFWNSMF-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.18
Rot. Bonds5

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

4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 86698635) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid
PubChem CID86698635
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCO)cc3)c(F)c12
InChIInChI=1S/C17H13F2NO4/c18-12-7-13-15(11(8-20-13)17(22)23)16(19)14(12)9-1-3-10(4-2-9)24-6-5-21/h1-4,7-8,20-21H,5-6H2,(H,22,23)
InChIKeyQWKKIHLNFWNSMF-UHFFFAOYSA-N
XLogP3.18
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid (CID 86698635) is 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid is O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCO)cc3)c(F)c12.
What is the InChIKey of 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is QWKKIHLNFWNSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c18-12-7-13-15(11(8-20-13)17(22)23)16(19)14(12)9-1-3-10(4-2-9)24-6-5-21/h1-4,7-8,20-21H,5-6H2,(H,22,23).
What are the key properties of 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid?
4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 333.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-[4-(2-hydroxyethoxy)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).