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

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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).