(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid

C17H12F3NO3 — CID 154961832

IUPAC(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C17H12F3NO3/c18-9-3-1-8(2-4-9)15-12(7-14(22)17(23)24)11-5-10(19)6-13(20)16(11)21-15/h1-6,14,21-22H,7H2,(H,23,24)/t14-/m0/s1
InChIKeyQVONANCWORARMO-AWEZNQCLSA-N
MW335.28 g/mol
LogP3.24
Rot. Bonds4

About (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid

(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid (PubChem CID 154961832) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
PubChem CID154961832
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C17H12F3NO3/c18-9-3-1-8(2-4-9)15-12(7-14(22)17(23)24)11-5-10(19)6-13(20)16(11)21-15/h1-6,14,21-22H,7H2,(H,23,24)/t14-/m0/s1
InChIKeyQVONANCWORARMO-AWEZNQCLSA-N
XLogP3.24
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethylpentyl)-5,7-difluoro-2-(4-fluorophenyl)-1H-indole
CID 166687115
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175850702
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 175850689
3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutane-1-carboxylic acid
CID 156816062
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-2-hydroxyacetamide
CID 166585643
(2S)-N-[3-[[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]methyl]cyclobutyl]-2-hydroxypropanamide
CID 177116306
4-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]but-1-en-2-amine
CID 154961012
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
CID 156815718
3-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopentane-1-carboxylic acid
CID 175447345
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-ethyl-2,2-difluoropropanamide
CID 166585914
N-[2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]cyclopropanecarboxamide
CID 166585688
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
CID 166586111

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid (CID 154961832) is (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid is O=C(O)[C@@H](O)Cc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12.
What is the InChIKey of (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid?
The InChIKey is QVONANCWORARMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12F3NO3/c18-9-3-1-8(2-4-9)15-12(7-14(22)17(23)24)11-5-10(19)6-13(20)16(11)21-15/h1-6,14,21-22H,7H2,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid?
(2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid has a molecular weight of 335.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-2-hydroxypropanoic acid is sourced from PubChem (CID 154961832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).