(3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid

C20H17F3N2O4 — CID 134812733

IUPAC(3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid
SMILESC[C@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1
InChIKeyOSJXLDOVNXZNHD-LLVKDONJSA-N
MW406.36 g/mol
LogP4.21
Rot. Bonds6

About (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid

(3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid (PubChem CID 134812733) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid
PubChem CID134812733
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name(3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid
SMILESC[C@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1
InChIKeyOSJXLDOVNXZNHD-LLVKDONJSA-N
XLogP4.21
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
sPLA2-X inhibitor 31
CID 134693717
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
Methyl 6-methoxy-1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 10542533
N-benzyl-6-methoxy-N-methyl-1H-indole-2-carboxamide
CID 4905426
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
CID 4909393
ethyl 4-(6-methoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 4974825
N-Benzyl-6-methoxy-1H-indole-2-carboxamide hydrochloride
CID 24761056
9-ethyl-7-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 752128
N-(1-adamantyl)-6-methoxy-1H-indole-2-carboxamide
CID 4910689
[1-(4-Butoxy-benzoyl)-2-methyl-1H-indol-4-yl]-acetic acid
CID 10361472

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid (CID 134812733) is (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid is C[C@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1.
What is the InChIKey of (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid?
The InChIKey is OSJXLDOVNXZNHD-LLVKDONJSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1.
What are the key properties of (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid?
(3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid has a molecular weight of 406.36 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]butanoic acid is sourced from PubChem (CID 134812733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).