(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid

C12H10F3NO3 — CID 98042413

IUPAC(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc2[nH]cc([C@H](C(=O)O)C(F)(F)F)c2c1
InChIInChI=1S/C12H10F3NO3/c1-19-6-2-3-9-7(4-6)8(5-16-9)10(11(17)18)12(13,14)15/h2-5,10,16H,1H3,(H,17,18)/t10-/m1/s1
InChIKeyRISMSLRMPLYZJG-SNVBAGLBSA-N
MW273.21 g/mol
LogP2.91
Rot. Bonds3

About (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid

(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid (PubChem CID 98042413) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
PubChem CID98042413
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
SMILESCOc1ccc2[nH]cc([C@H](C(=O)O)C(F)(F)F)c2c1
InChIInChI=1S/C12H10F3NO3/c1-19-6-2-3-9-7(4-6)8(5-16-9)10(11(17)18)12(13,14)15/h2-5,10,16H,1H3,(H,17,18)/t10-/m1/s1
InChIKeyRISMSLRMPLYZJG-SNVBAGLBSA-N
XLogP2.91
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
methyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171239452
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
(S)-(5-methoxy-1H-indol-3-yl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239459
(2S)-2-amino-2-(5-methoxy-1H-indol-3-yl)ethanol;hydrochloride
CID 171199760
4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
CID 139328118
N-[1-(5-methoxy-1H-indol-3-yl)propyl]propanamide
CID 175009120
methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid (CID 98042413) is (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid is COc1ccc2[nH]cc([C@H](C(=O)O)C(F)(F)F)c2c1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is RISMSLRMPLYZJG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-19-6-2-3-9-7(4-6)8(5-16-9)10(11(17)18)12(13,14)15/h2-5,10,16H,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid?
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 273.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 98042413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).