5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole

C16H11F3N2O3 — CID 59004635

IUPAC5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole
SMILESO=[N+]([O-])c1ccc2c(ccn2Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)24-14-4-1-11(2-5-14)10-20-8-7-12-9-13(21(22)23)3-6-15(12)20/h1-9H,10H2
InChIKeyYJBUYGXUQNYKIK-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.50
Rot. Bonds4

About 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole

5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole (PubChem CID 59004635) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole.

Molecular Properties

Compound Name5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole
PubChem CID59004635
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole
SMILESO=[N+]([O-])c1ccc2c(ccn2Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)24-14-4-1-11(2-5-14)10-20-8-7-12-9-13(21(22)23)3-6-15(12)20/h1-9H,10H2
InChIKeyYJBUYGXUQNYKIK-UHFFFAOYSA-N
XLogP4.50
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-Methoxyphenyl)-2-nitroethyl]-2-phenylindolizine
CID 4017169
2-(1-(4-methoxybenzyl)-1H-indol-3-yl)-N,N-dimethylethanamine
CID 44438728
4-[1-(4-fluorophenyl)indol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 118720773
4-[1-(4-fluorophenyl)indol-3-yl]-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 118720776
N-ethyl-4-[1-(4-fluorophenyl)indol-3-yl]-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 118720779
3-[1-(4-Methoxyphenyl)-2-nitroethyl]-2-methylindolizine
CID 4986185
2-(4-Methoxyphenyl)-3-(6-methoxy-3-pyridinyl)-1-methylindole
CID 25058205
N-(4-methoxyphenyl)-N,1-dimethylindol-5-amine
CID 90671565
N-[(4-methoxyphenyl)methyl]-2-(1-methylindol-3-yl)ethanamine
CID 127031546
N-methyl-2-(1-methylindol-3-yl)-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 127031897
1-[(4-Phenylmethoxyphenyl)methyl]indole
CID 23514006
N'-hydroxy-1-[(4-methoxyphenyl)methyl]indole-6-carboximidamide
CID 162366396

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The IUPAC name of 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole (CID 59004635) is 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole.
What is the SMILES notation for 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The canonical SMILES for 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole is O=[N+]([O-])c1ccc2c(ccn2Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The InChIKey is YJBUYGXUQNYKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c17-16(18,19)24-14-4-1-11(2-5-14)10-20-8-7-12-9-13(21(22)23)3-6-15(12)20/h1-9H,10H2.
What are the key properties of 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole?
5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole has a molecular weight of 336.27 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole is sourced from PubChem (CID 59004635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).