(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid

C22H21F2NO4 — CID 69488206

IUPAC(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C22H21F2NO4/c1-4-11(2)17(22(28)29)18-12(3)25(15-8-9-16(26)20(24)19(15)18)21(27)13-6-5-7-14(23)10-13/h5-11,17,26H,4H2,1-3H3,(H,28,29)/t11-,17?/m0/s1
InChIKeyRYJNOZMZSFBAEP-PIJUOJQZSA-N
MW401.41 g/mol
LogP4.84
Rot. Bonds5

About (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid

(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid (PubChem CID 69488206) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid
PubChem CID69488206
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid
SMILESCC[C@H](C)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12
InChIInChI=1S/C22H21F2NO4/c1-4-11(2)17(22(28)29)18-12(3)25(15-8-9-16(26)20(24)19(15)18)21(27)13-6-5-7-14(23)10-13/h5-11,17,26H,4H2,1-3H3,(H,28,29)/t11-,17?/m0/s1
InChIKeyRYJNOZMZSFBAEP-PIJUOJQZSA-N
XLogP4.84
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]hexanamide
CID 69487730
2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetaldehyde
CID 87854993
(2R)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488633
(2S)-2-[1-(4-chloro-3-fluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-(hydroxymethyl)propanamide
CID 69488635
2-[1-(3,4-difluorobenzoyl)-5-[2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]butanoyloxy]-4-fluoro-2-methylindol-3-yl]acetic acid
CID 87854182
2-[1-(3-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69485684
2-[[(2R)-2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]propanoyl]amino]acetic acid
CID 69488349
ethyl 2-[4,6-difluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91084990
N-[(2S)-butan-2-yl]-2-[6-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69485139
[1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl] acetate
CID 69485115
ethyl 2-[1-(3,4-difluorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91390826
propan-2-yl 2-[1-(4-chlorobenzoyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91359129

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid (CID 69488206) is (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid is CC[C@H](C)C(C(=O)O)c1c(C)n(C(=O)c2cccc(F)c2)c2ccc(O)c(F)c12.
What is the InChIKey of (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid?
The InChIKey is RYJNOZMZSFBAEP-PIJUOJQZSA-N. The full InChI is InChI=1S/C22H21F2NO4/c1-4-11(2)17(22(28)29)18-12(3)25(15-8-9-16(26)20(24)19(15)18)21(27)13-6-5-7-14(23)10-13/h5-11,17,26H,4H2,1-3H3,(H,28,29)/t11-,17?/m0/s1.
What are the key properties of (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid?
(3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid has a molecular weight of 401.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-fluoro-1-(3-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 69488206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).