3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid

C16H18F3NO2 — CID 117121481

IUPAC3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1cc2cc(C(F)(F)F)ccc2n1C(C)C
InChIInChI=1S/C16H18F3NO2/c1-9(2)20-13-5-4-12(16(17,18)19)7-11(13)8-14(20)10(3)6-15(21)22/h4-5,7-10H,6H2,1-3H3,(H,21,22)
InChIKeyIMYMTUHOTNZZDT-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.82
Rot. Bonds4

About 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid

3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid (PubChem CID 117121481) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid
PubChem CID117121481
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1cc2cc(C(F)(F)F)ccc2n1C(C)C
InChIInChI=1S/C16H18F3NO2/c1-9(2)20-13-5-4-12(16(17,18)19)7-11(13)8-14(20)10(3)6-15(21)22/h4-5,7-10H,6H2,1-3H3,(H,21,22)
InChIKeyIMYMTUHOTNZZDT-UHFFFAOYSA-N
XLogP4.82
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]acetic acid
CID 115072108
1-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]ethanone
CID 117121465
2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117121468
3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid
CID 117122377
methyl 2-amino-2-[1-ethyl-5-(trifluoromethyl)indol-2-yl]acetate
CID 115072109
1-[1-propan-2-yl-6-(trifluoromethyl)indol-2-yl]propan-2-one
CID 117195786
3-[[1-methyl-5-(trifluoromethyl)indole-2-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207682
2-(5-fluoro-1-propan-2-ylindol-2-yl)acetic acid
CID 83860165
1-[2-methyl-5-(trifluoromethyl)indol-1-yl]ethanone
CID 72547489
2-hydroxy-2-(5-methoxy-1-propan-2-ylindol-2-yl)acetic acid
CID 115072156
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950

Frequently Asked Questions

What is the IUPAC name of 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The IUPAC name of 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid (CID 117121481) is 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid.
What is the SMILES notation for 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The canonical SMILES for 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid is CC(CC(=O)O)c1cc2cc(C(F)(F)F)ccc2n1C(C)C.
What is the InChIKey of 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid?
The InChIKey is IMYMTUHOTNZZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-9(2)20-13-5-4-12(16(17,18)19)7-11(13)8-14(20)10(3)6-15(21)22/h4-5,7-10H,6H2,1-3H3,(H,21,22).
What are the key properties of 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid?
3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid has a molecular weight of 313.32 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid is sourced from PubChem (CID 117121481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).