3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole

C17H13F3N2O3 — CID 156881292

IUPAC3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole
SMILESCOCc1cn(-c2ccc(C(F)(F)F)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13F3N2O3/c1-25-10-11-9-21(13-4-2-12(3-5-13)17(18,19)20)16-7-6-14(22(23)24)8-15(11)16/h2-9H,10H2,1H3
InChIKeyUWOLMBZVEUUNJM-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.70
Rot. Bonds4

About 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole

3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole (PubChem CID 156881292) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole.

Molecular Properties

Compound Name3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole
PubChem CID156881292
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole
SMILESCOCc1cn(-c2ccc(C(F)(F)F)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13F3N2O3/c1-25-10-11-9-21(13-4-2-12(3-5-13)17(18,19)20)16-7-6-14(22(23)24)8-15(11)16/h2-9H,10H2,1H3
InChIKeyUWOLMBZVEUUNJM-UHFFFAOYSA-N
XLogP4.70
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.70
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

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CID 155908521
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CID 83287624
1-ethyl-2-(methoxymethyl)-5-nitro-3-phenylindole
CID 787447
1-(4-tert-butylphenyl)-5-nitropyridin-2-one
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N-(2-methoxy-4-nitrophenyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7277764
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
CID 133341357
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
4-(ethylamino)-1-methyl-6-nitroquinolin-2-one
CID 135385757
1-ethyl-3,4-dimethoxy-7-nitroquinolin-2-one
CID 21217745
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole?
The IUPAC name of 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole (CID 156881292) is 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole.
What is the SMILES notation for 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole?
The canonical SMILES for 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole is COCc1cn(-c2ccc(C(F)(F)F)cc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole?
The InChIKey is UWOLMBZVEUUNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-25-10-11-9-21(13-4-2-12(3-5-13)17(18,19)20)16-7-6-14(22(23)24)8-15(11)16/h2-9H,10H2,1H3.
What are the key properties of 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole?
3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole has a molecular weight of 350.30 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-nitro-1-[4-(trifluoromethyl)phenyl]indole is sourced from PubChem (CID 156881292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).