(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate

C23H20F4NO5- — CID 154440389

IUPAC(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate
SMILESCCC(C)[C@H](C(=O)[O-])c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C23H21F4NO5/c1-4-11(2)19(22(31)32)20-12(3)28(17-10-16(24)18(29)9-15(17)20)21(30)13-5-7-14(8-6-13)33-23(25,26)27/h5-11,19,29H,4H2,1-3H3,(H,31,32)/p-1/t11?,19-/m0/s1
InChIKeyPBSPIUBEIMIHAS-OWRIGNJKSA-M
MW466.41 g/mol
LogP4.26
Rot. Bonds6

About (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate

(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate (PubChem CID 154440389) has the molecular formula C23H20F4NO5- and a molecular weight of 466.41 g/mol. Its IUPAC name is (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate
PubChem CID154440389
Molecular FormulaC23H20F4NO5-
Molecular Weight466.41 g/mol
Exact Mass466.13
IUPAC Name(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate
SMILESCCC(C)[C@H](C(=O)[O-])c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C23H21F4NO5/c1-4-11(2)19(22(31)32)20-12(3)28(17-10-16(24)18(29)9-15(17)20)21(30)13-5-7-14(8-6-13)33-23(25,26)27/h5-11,19,29H,4H2,1-3H3,(H,31,32)/p-1/t11?,19-/m0/s1
InChIKeyPBSPIUBEIMIHAS-OWRIGNJKSA-M
XLogP4.26
TPSA91.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(hydroxymethyl)propanamide
CID 69485163
2-[1-[4-(1,1-difluoro-2-methylbutoxy)benzoyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 91157519
2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-(2-hydroxyethyl)acetamide
CID 69488642
2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
CID 91032682
cyclobutyl 2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 90982854
[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl] 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoate
CID 87854276
(2R)-2-[4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-methylpropanamide
CID 69485491
2-[1-(4-chlorobenzoyl)-5-[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]-3-methylbutanoyl]oxy-6-fluoro-2-methylindol-3-yl]acetic acid
CID 69485691
propan-2-yl (2S)-2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487810
2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]butanamide
CID 90772220
2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanamide
CID 90943621
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate?
The IUPAC name of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate (CID 154440389) is (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate.
What is the SMILES notation for (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate?
The canonical SMILES for (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate is CCC(C)[C@H](C(=O)[O-])c1c(C)n(C(=O)c2ccc(OC(F)(F)F)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate?
The InChIKey is PBSPIUBEIMIHAS-OWRIGNJKSA-M. The full InChI is InChI=1S/C23H21F4NO5/c1-4-11(2)19(22(31)32)20-12(3)28(17-10-16(24)18(29)9-15(17)20)21(30)13-5-7-14(8-6-13)33-23(25,26)27/h5-11,19,29H,4H2,1-3H3,(H,31,32)/p-1/t11?,19-/m0/s1.
What are the key properties of (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate?
(2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate has a molecular weight of 466.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-3-methylpentanoate is sourced from PubChem (CID 154440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).