3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid

C21H19F3N2O4 — CID 170751275

IUPAC3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C21H19F3N2O4/c1-20(2,19(28)29)11-12-4-3-5-14(8-12)26-16-10-15(30-21(22,23)24)7-6-13(16)9-17(26)18(25)27/h3-10H,11H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyCOOFCKKOWAMCDE-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.28
Rot. Bonds6

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

3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 170751275) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID170751275
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIInChI=1S/C21H19F3N2O4/c1-20(2,19(28)29)11-12-4-3-5-14(8-12)26-16-10-15(30-21(22,23)24)7-6-13(16)9-17(26)18(25)27/h3-10H,11H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyCOOFCKKOWAMCDE-UHFFFAOYSA-N
XLogP4.28
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751429
2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
CID 170751354
[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
CID 170751341
1-[3-[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751278
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 170751465
methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751204
methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170751238
1-[6-(azetidin-1-yl)-2-pyridinyl]-6-(trifluoromethoxy)indole-2-carboxamide
CID 170751260
1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751205
6-(methanesulfonamido)-1-[3-[2-[3-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]indole-2-carboxamide
CID 135236200
2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 170751213
trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 170751267

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid (CID 170751275) is 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O.
What is the InChIKey of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is COOFCKKOWAMCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-20(2,19(28)29)11-12-4-3-5-14(8-12)26-16-10-15(30-21(22,23)24)7-6-13(16)9-17(26)18(25)27/h3-10H,11H2,1-2H3,(H2,25,27)(H,28,29).
What are the key properties of 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 420.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 170751275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).