methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate

C17H13F2NO3 — CID 163242205

IUPACmethyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H13F2NO3/c1-22-16(21)12-5-6-15-11(9-12)7-8-20(15)13-3-2-4-14(10-13)23-17(18)19/h2-10,17H,1H3
InChIKeyIFBNGGAUFDXVMV-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.02
Rot. Bonds4

About methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate

methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate (PubChem CID 163242205) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate
PubChem CID163242205
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Namemethyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(ccn2-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C17H13F2NO3/c1-22-16(21)12-5-6-15-11(9-12)7-8-20(15)13-3-2-4-14(10-13)23-17(18)19/h2-10,17H,1H3
InChIKeyIFBNGGAUFDXVMV-UHFFFAOYSA-N
XLogP4.02
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[3-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-2-oxobenzimidazole-5-carboxylate
CID 164735018
methyl 1-(4-carbamoyl-3-pyridinyl)indole-5-carboxylate
CID 170651487
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 1-[3-(difluoromethoxy)phenyl]-2-oxo-3H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 163242217
methyl 1-[3-(difluoromethoxy)phenyl]-7-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735061
methyl 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylate
CID 71584533
methyl 1-(2-methoxyethyl)indole-5-carboxylate
CID 67169484
3-(5-fluoroindol-1-yl)benzoic acid
CID 18385061
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
methyl 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
CID 163241902
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 4-[1-[3-(difluoromethoxy)phenyl]ethylsulfamoyl]benzoate
CID 55703531

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate?
The IUPAC name of methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate (CID 163242205) is methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate?
The canonical SMILES for methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate is COC(=O)c1ccc2c(ccn2-c2cccc(OC(F)F)c2)c1.
What is the InChIKey of methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate?
The InChIKey is IFBNGGAUFDXVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c1-22-16(21)12-5-6-15-11(9-12)7-8-20(15)13-3-2-4-14(10-13)23-17(18)19/h2-10,17H,1H3.
What are the key properties of methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate?
methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(difluoromethoxy)phenyl]indole-5-carboxylate is sourced from PubChem (CID 163242205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).