trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate

C21H18F3N3O4 — CID 170751267

IUPACtrans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIInChI=1S/C21H18F3N3O4/c1-2-30-20(29)14-10-13(14)15-4-3-5-18(26-15)27-16-9-12(31-21(22,23)24)7-6-11(16)8-17(27)19(25)28/h3-9,13-14H,2,10H2,1H3,(H2,25,28)/t13-,14-/m1/s1
InChIKeyWJPKPALSIMECMS-ZIAGYGMSSA-N
MW433.39 g/mol
LogP3.69
Rot. Bonds6

About trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 170751267) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
PubChem CID170751267
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Nametrans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1
InChIInChI=1S/C21H18F3N3O4/c1-2-30-20(29)14-10-13(14)15-4-3-5-18(26-15)27-16-9-12(31-21(22,23)24)7-6-11(16)8-17(27)19(25)28/h3-9,13-14H,2,10H2,1H3,(H2,25,28)/t13-,14-/m1/s1
InChIKeyWJPKPALSIMECMS-ZIAGYGMSSA-N
XLogP3.69
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate (CID 170751267) is trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is WJPKPALSIMECMS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-2-30-20(29)14-10-13(14)15-4-3-5-18(26-15)27-16-9-12(31-21(22,23)24)7-6-11(16)8-17(27)19(25)28/h3-9,13-14H,2,10H2,1H3,(H2,25,28)/t13-,14-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 433.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[6-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170751267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).