benzyl 4-(difluoromethyl)indole-1-carboxylate

C17H13F2NO2 — CID 175995235

IUPACbenzyl 4-(difluoromethyl)indole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2c(C(F)F)cccc21
InChIInChI=1S/C17H13F2NO2/c18-16(19)14-7-4-8-15-13(14)9-10-20(15)17(21)22-11-12-5-2-1-3-6-12/h1-10,16H,11H2
InChIKeyLCJVAPWOOLUSCI-UHFFFAOYSA-N
MW301.29 g/mol
LogP4.76
Rot. Bonds3

About benzyl 4-(difluoromethyl)indole-1-carboxylate

benzyl 4-(difluoromethyl)indole-1-carboxylate (PubChem CID 175995235) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is benzyl 4-(difluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(difluoromethyl)indole-1-carboxylate
PubChem CID175995235
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC Namebenzyl 4-(difluoromethyl)indole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2c(C(F)F)cccc21
InChIInChI=1S/C17H13F2NO2/c18-16(19)14-7-4-8-15-13(14)9-10-20(15)17(21)22-11-12-5-2-1-3-6-12/h1-10,16H,11H2
InChIKeyLCJVAPWOOLUSCI-UHFFFAOYSA-N
XLogP4.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-bromoindole-1-carboxylate
CID 135393991
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
CID 67883855
ethyl 4-fluoroindole-1-carboxylate
CID 137467243
benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 71061742
2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid
CID 139295934
benzyl 2-(18F)fluoro-3-hydroxypropanoate
CID 153425046
benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
benzyl 2-[aminooxysulfonyl(hydroxy)methyl]pyrrole-1-carboxylate
CID 89372597
benzyl 3-[2-(difluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961902
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(difluoromethyl)indole-1-carboxylate?
The IUPAC name of benzyl 4-(difluoromethyl)indole-1-carboxylate (CID 175995235) is benzyl 4-(difluoromethyl)indole-1-carboxylate.
What is the SMILES notation for benzyl 4-(difluoromethyl)indole-1-carboxylate?
The canonical SMILES for benzyl 4-(difluoromethyl)indole-1-carboxylate is O=C(OCc1ccccc1)n1ccc2c(C(F)F)cccc21.
What is the InChIKey of benzyl 4-(difluoromethyl)indole-1-carboxylate?
The InChIKey is LCJVAPWOOLUSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO2/c18-16(19)14-7-4-8-15-13(14)9-10-20(15)17(21)22-11-12-5-2-1-3-6-12/h1-10,16H,11H2.
What are the key properties of benzyl 4-(difluoromethyl)indole-1-carboxylate?
benzyl 4-(difluoromethyl)indole-1-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(difluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 175995235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).