(1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C18H15F3N2O4 — CID 123901125

IUPAC(1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)16(25)11-7-22(12-4-2-1-3-10(11)12)8-15(24)23-13-5-9(13)6-14(23)17(26)27/h1-4,7,9,13-14H,5-6,8H2,(H,26,27)/t9-,13-,14+/m1/s1
InChIKeyLTXUFLNIXNNZAF-FZQKWOKYSA-N
MW380.32 g/mol
LogP2.46
Rot. Bonds4

About (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 123901125) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID123901125
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name(1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)16(25)11-7-22(12-4-2-1-3-10(11)12)8-15(24)23-13-5-9(13)6-14(23)17(26)27/h1-4,7,9,13-14H,5-6,8H2,(H,26,27)/t9-,13-,14+/m1/s1
InChIKeyLTXUFLNIXNNZAF-FZQKWOKYSA-N
XLogP2.46
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid 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

2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
CID 3154371
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 2174755
1-[1-[3-[3-(2-cyclopropylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-2,2,2-trifluoroethanone
CID 71175664
2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
(2S,3aR,7aS)-1-[2-(benzotriazol-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147819
(1R,3S,5R)-2-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 163614805
(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 139168536
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
2-[3-(cyclopropanecarbonyl)indol-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 963220
1-(1-acetylindol-3-yl)-2,2,2-trifluoroethanone
CID 2174852
N-[2-(4-chlorophenoxy)ethyl]-2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 3546380

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 123901125) is (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is LTXUFLNIXNNZAF-FZQKWOKYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)16(25)11-7-22(12-4-2-1-3-10(11)12)8-15(24)23-13-5-9(13)6-14(23)17(26)27/h1-4,7,9,13-14H,5-6,8H2,(H,26,27)/t9-,13-,14+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 380.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 123901125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).