N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline

C19H18F3N3O3 — CID 3630607

IUPACN-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc2[nH]c(C)c(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1
InChIInChI=1S/C19H18F3N3O3/c1-11-14(15-10-13(28-2)4-6-16(15)24-11)7-8-23-17-5-3-12(19(20,21)22)9-18(17)25(26)27/h3-6,9-10,23-24H,7-8H2,1-2H3
InChIKeyXDCWWHWGCDVCEX-UHFFFAOYSA-N
MW393.37 g/mol
LogP5.07
Rot. Bonds6

About N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline

N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 3630607) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID3630607
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC NameN-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc2[nH]c(C)c(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1
InChIInChI=1S/C19H18F3N3O3/c1-11-14(15-10-13(28-2)4-6-16(15)24-11)7-8-23-17-5-3-12(19(20,21)22)9-18(17)25(26)27/h3-6,9-10,23-24H,7-8H2,1-2H3
InChIKeyXDCWWHWGCDVCEX-UHFFFAOYSA-N
XLogP5.07
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 31663943
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]methanesulfonamide
CID 2924955
N-ethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 61020235
2-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9277134
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 3630607) is N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline is COc1ccc2[nH]c(C)c(CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1.
What is the InChIKey of N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is XDCWWHWGCDVCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-11-14(15-10-13(28-2)4-6-16(15)24-11)7-8-23-17-5-3-12(19(20,21)22)9-18(17)25(26)27/h3-6,9-10,23-24H,7-8H2,1-2H3.
What are the key properties of N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 393.37 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3630607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).