[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate

C19H15F5N2O4S — CID 170751341

IUPAC[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
SMILESCS(=O)OCC(F)(F)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C19H15F5N2O4S/c1-31(28)29-10-18(20,21)12-3-2-4-13(8-12)26-15-9-14(30-19(22,23)24)6-5-11(15)7-16(26)17(25)27/h2-9H,10H2,1H3,(H2,25,27)
InChIKeyJHSWJBPEAKSWOS-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.03
Rot. Bonds7

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

[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate (PubChem CID 170751341) has the molecular formula C19H15F5N2O4S and a molecular weight of 462.40 g/mol. Its IUPAC name is [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate.

Molecular Properties

Compound Name[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
PubChem CID170751341
Molecular FormulaC19H15F5N2O4S
Molecular Weight462.40 g/mol
Exact Mass462.07
IUPAC Name[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate
SMILESCS(=O)OCC(F)(F)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C19H15F5N2O4S/c1-31(28)29-10-18(20,21)12-3-2-4-13(8-12)26-15-9-14(30-19(22,23)24)6-5-11(15)7-16(26)17(25)27/h2-9H,10H2,1H3,(H2,25,27)
InChIKeyJHSWJBPEAKSWOS-UHFFFAOYSA-N
XLogP4.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.03
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
6-(methanesulfonamido)-1-[3-[2-[3-(trifluoromethoxy)phenyl]propan-2-yl]phenyl]indole-2-carboxamide
CID 135236200
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
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
CID 170751465
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
methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751204
trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 170751267
2-[5-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-3-yl]acetic acid
CID 170751213
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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate?
The IUPAC name of [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate (CID 170751341) is [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate.
What is the SMILES notation for [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate?
The canonical SMILES for [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate is CS(=O)OCC(F)(F)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1.
What is the InChIKey of [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate?
The InChIKey is JHSWJBPEAKSWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O4S/c1-31(28)29-10-18(20,21)12-3-2-4-13(8-12)26-15-9-14(30-19(22,23)24)6-5-11(15)7-16(26)17(25)27/h2-9H,10H2,1H3,(H2,25,27).
What are the key properties of [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate?
[2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate has a molecular weight of 462.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-difluoroethyl] methanesulfinate is sourced from PubChem (CID 170751341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).