tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate

C23H23F3N2O4 — CID 170751429

IUPACtert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C23H23F3N2O4/c1-22(2,3)32-20(29)10-7-14-5-4-6-16(11-14)28-18-13-17(31-23(24,25)26)9-8-15(18)12-19(28)21(27)30/h4-6,8-9,11-13H,7,10H2,1-3H3,(H2,27,30)
InChIKeyWDDCTWMBZMMGEH-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate

tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate (PubChem CID 170751429) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
PubChem CID170751429
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Nametert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C23H23F3N2O4/c1-22(2,3)32-20(29)10-7-14-5-4-6-16(11-14)28-18-13-17(31-23(24,25)26)9-8-15(18)12-19(28)21(27)30/h4-6,8-9,11-13H,7,10H2,1-3H3,(H2,27,30)
InChIKeyWDDCTWMBZMMGEH-UHFFFAOYSA-N
XLogP4.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
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-[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
[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
CID 170751341
2-[1-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropyl]acetic acid
CID 170751354
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 170751465
2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 170751213
ethane;1-[3-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751360
6-(methanesulfonamido)-1-[3-[2-[3-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]indole-2-carboxamide
CID 135236200
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate (CID 170751429) is tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1.
What is the InChIKey of tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
The InChIKey is WDDCTWMBZMMGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-22(2,3)32-20(29)10-7-14-5-4-6-16(11-14)28-18-13-17(31-23(24,25)26)9-8-15(18)12-19(28)21(27)30/h4-6,8-9,11-13H,7,10H2,1-3H3,(H2,27,30).
What are the key properties of tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate?
tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate has a molecular weight of 448.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate is sourced from PubChem (CID 170751429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).