[2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate

C28H27F3N2O3S — CID 87700564

IUPAC[2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc2c(c1)cc(COc1ccccc1)n2C(S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O3S/c1-2-3-15-32-27(34)36-24-13-14-25-20(17-24)16-22(18-35-23-7-5-4-6-8-23)33(25)26(37)19-9-11-21(12-10-19)28(29,30)31/h4-14,16-17,26,37H,2-3,15,18H2,1H3,(H,32,34)
InChIKeyVVQBIRZELLKKDG-UHFFFAOYSA-N
MW528.60 g/mol
LogP7.60
Rot. Bonds9

About [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate

[2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate (PubChem CID 87700564) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate.

Molecular Properties

Compound Name[2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate
PubChem CID87700564
Molecular FormulaC28H27F3N2O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name[2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc2c(c1)cc(COc1ccccc1)n2C(S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H27F3N2O3S/c1-2-3-15-32-27(34)36-24-13-14-25-20(17-24)16-22(18-35-23-7-5-4-6-8-23)33(25)26(37)19-9-11-21(12-10-19)28(29,30)31/h4-14,16-17,26,37H,2-3,15,18H2,1H3,(H,32,34)
InChIKeyVVQBIRZELLKKDG-UHFFFAOYSA-N
XLogP7.60
TPSA52.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate?
The IUPAC name of [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate (CID 87700564) is [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate.
What is the SMILES notation for [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate?
The canonical SMILES for [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate is CCCCNC(=O)Oc1ccc2c(c1)cc(COc1ccccc1)n2C(S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate?
The InChIKey is VVQBIRZELLKKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3S/c1-2-3-15-32-27(34)36-24-13-14-25-20(17-24)16-22(18-35-23-7-5-4-6-8-23)33(25)26(37)19-9-11-21(12-10-19)28(29,30)31/h4-14,16-17,26,37H,2-3,15,18H2,1H3,(H,32,34).
What are the key properties of [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate?
[2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate has a molecular weight of 528.60 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenoxymethyl)-1-[sulfanyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl] N-butylcarbamate is sourced from PubChem (CID 87700564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).