4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid

C16H15F3N2O3 — CID 34364242

IUPAC4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)15-14-10(9-3-1-2-4-11(9)20-14)7-8-21(15)12(22)5-6-13(23)24/h1-4,15,20H,5-8H2,(H,23,24)/t15-/m0/s1
InChIKeyYBHLQIFTUNFVDM-HNNXBMFYSA-N
MW340.30 g/mol
LogP3.02
Rot. Bonds3

About 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid

4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid (PubChem CID 34364242) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
PubChem CID34364242
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)15-14-10(9-3-1-2-4-11(9)20-14)7-8-21(15)12(22)5-6-13(23)24/h1-4,15,20H,5-8H2,(H,23,24)/t15-/m0/s1
InChIKeyYBHLQIFTUNFVDM-HNNXBMFYSA-N
XLogP3.02
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid (CID 34364242) is 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid is O=C(O)CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F.
What is the InChIKey of 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?
The InChIKey is YBHLQIFTUNFVDM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)15-14-10(9-3-1-2-4-11(9)20-14)7-8-21(15)12(22)5-6-13(23)24/h1-4,15,20H,5-8H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid?
4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid has a molecular weight of 340.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(1S)-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid is sourced from PubChem (CID 34364242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).