[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate

C20H17F2N3O2 — CID 52532641

IUPAC[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
SMILESC[C@H](OC(=O)c1cn(C)c2ccccc12)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H17F2N3O2/c1-12(18-23-15-8-4-6-10-17(15)25(18)20(21)22)27-19(26)14-11-24(2)16-9-5-3-7-13(14)16/h3-12,20H,1-2H3/t12-/m0/s1
InChIKeyOKLQLDWODNYZTE-LBPRGKRZSA-N
MW369.37 g/mol
LogP4.84
Rot. Bonds4

About [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate

[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate (PubChem CID 52532641) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
PubChem CID52532641
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate
SMILESC[C@H](OC(=O)c1cn(C)c2ccccc12)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C20H17F2N3O2/c1-12(18-23-15-8-4-6-10-17(15)25(18)20(21)22)27-19(26)14-11-24(2)16-9-5-3-7-13(14)16/h3-12,20H,1-2H3/t12-/m0/s1
InChIKeyOKLQLDWODNYZTE-LBPRGKRZSA-N
XLogP4.84
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate?
The IUPAC name of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate (CID 52532641) is [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate?
The canonical SMILES for [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate is C[C@H](OC(=O)c1cn(C)c2ccccc12)c1nc2ccccc2n1C(F)F.
What is the InChIKey of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate?
The InChIKey is OKLQLDWODNYZTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-12(18-23-15-8-4-6-10-17(15)25(18)20(21)22)27-19(26)14-11-24(2)16-9-5-3-7-13(14)16/h3-12,20H,1-2H3/t12-/m0/s1.
What are the key properties of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate?
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 52532641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).