trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate

C21H17F3N2O4 — CID 170751465

IUPACtrans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C21H17F3N2O4/c1-29-20(28)16-10-15(16)11-3-2-4-13(7-11)26-17-9-14(30-21(22,23)24)6-5-12(17)8-18(26)19(25)27/h2-9,15-16H,10H2,1H3,(H2,25,27)/t15-,16+/m0/s1
InChIKeyGWFQJEHKVIKQOU-JKSUJKDBSA-N
MW418.37 g/mol
LogP3.90
Rot. Bonds5

About trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 170751465) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID170751465
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Nametrans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIInChI=1S/C21H17F3N2O4/c1-29-20(28)16-10-15(16)11-3-2-4-13(7-11)26-17-9-14(30-21(22,23)24)6-5-12(17)8-18(26)19(25)27/h2-9,15-16H,10H2,1H3,(H2,25,27)/t15-,16+/m0/s1
InChIKeyGWFQJEHKVIKQOU-JKSUJKDBSA-N
XLogP3.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 170751267
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
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
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
methyl 3-[3-[2-(methylcarbamoyl)-6-(trifluoromethoxy)indol-1-yl]phenyl]propanoate
CID 170751204
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
1-[3-[(1S)-1-amino-2-carboxyethyl]phenyl]-6-(trifluoromethoxy)indole-2-carboxylic acid
CID 170751205
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 trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate (CID 170751465) is trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1.
What is the InChIKey of trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is GWFQJEHKVIKQOU-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-29-20(28)16-10-15(16)11-3-2-4-13(7-11)26-17-9-14(30-21(22,23)24)6-5-12(17)8-18(26)19(25)27/h2-9,15-16H,10H2,1H3,(H2,25,27)/t15-,16+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 418.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170751465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).