propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate

C15H16F3NO2 — CID 40521954

IUPACpropan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
SMILESCC(C)OC(=O)C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c1-9(2)21-14(20)7-12(15(16,17)18)11-8-19-13-6-4-3-5-10(11)13/h3-6,8-9,12,19H,7H2,1-2H3/t12-/m0/s1
InChIKeyFIJOWYBXKKSBFX-LBPRGKRZSA-N
MW299.29 g/mol
LogP4.16
Rot. Bonds4

About propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate

propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate (PubChem CID 40521954) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
PubChem CID40521954
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Namepropan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
SMILESCC(C)OC(=O)C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c1-9(2)21-14(20)7-12(15(16,17)18)11-8-19-13-6-4-3-5-10(11)13/h3-6,8-9,12,19H,7H2,1-2H3/t12-/m0/s1
InChIKeyFIJOWYBXKKSBFX-LBPRGKRZSA-N
XLogP4.16
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364996
(4S)-1-(benzenesulfonyl)-5,5,5-trifluoro-4-(1H-indol-3-yl)pentan-2-one
CID 11211598
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
2-amino-4-[4,4,4-trifluoro-3-(1H-indol-3-yl)butyl]sulfanylbutanoic acid
CID 170770656
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
(3R)-3-(1H-indol-3-yl)-4-methylpentanamide
CID 98241929
3-(1H-indol-3-yl)-N-(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]propanamide
CID 42803915
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
3-propan-2-yl-1H-indole
CID 12534824

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
The IUPAC name of propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate (CID 40521954) is propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate.
What is the SMILES notation for propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
The canonical SMILES for propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate is CC(C)OC(=O)C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
The InChIKey is FIJOWYBXKKSBFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-9(2)21-14(20)7-12(15(16,17)18)11-8-19-13-6-4-3-5-10(11)13/h3-6,8-9,12,19H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate?
propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate has a molecular weight of 299.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 40521954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).