[2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate

C27H23F3N2O4 — CID 69107032

IUPAC[2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate
SMILESO=C(NC1CC1)Oc1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O4/c28-27(29,30)36-23-10-6-18(7-11-23)16-32-21(17-34-22-4-2-1-3-5-22)14-19-15-24(12-13-25(19)32)35-26(33)31-20-8-9-20/h1-7,10-15,20H,8-9,16-17H2,(H,31,33)
InChIKeyXZVFYQWCQVRFKN-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.42
Rot. Bonds8

About [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate

[2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate (PubChem CID 69107032) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate
PubChem CID69107032
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Name[2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate
SMILESO=C(NC1CC1)Oc1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H23F3N2O4/c28-27(29,30)36-23-10-6-18(7-11-23)16-32-21(17-34-22-4-2-1-3-5-22)14-19-15-24(12-13-25(19)32)35-26(33)31-20-8-9-20/h1-7,10-15,20H,8-9,16-17H2,(H,31,33)
InChIKeyXZVFYQWCQVRFKN-UHFFFAOYSA-N
XLogP6.42
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate?
The IUPAC name of [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate (CID 69107032) is [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate.
What is the SMILES notation for [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate?
The canonical SMILES for [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate is O=C(NC1CC1)Oc1ccc2c(c1)cc(COc1ccccc1)n2Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate?
The InChIKey is XZVFYQWCQVRFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c28-27(29,30)36-23-10-6-18(7-11-23)16-32-21(17-34-22-4-2-1-3-5-22)14-19-15-24(12-13-25(19)32)35-26(33)31-20-8-9-20/h1-7,10-15,20H,8-9,16-17H2,(H,31,33).
What are the key properties of [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate?
[2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate has a molecular weight of 496.49 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-5-yl] N-cyclopropylcarbamate is sourced from PubChem (CID 69107032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).