1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole

C18H15F3N2O2 — CID 11974692

IUPAC1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole
SMILESCn1cc(C(C[N+](=O)[O-])c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C18H15F3N2O2/c1-22-10-16(14-4-2-3-5-17(14)22)15(11-23(24)25)12-6-8-13(9-7-12)18(19,20)21/h2-10,15H,11H2,1H3
InChIKeyPUPDMNNWZWCLSM-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.61
Rot. Bonds4

About 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole

1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole (PubChem CID 11974692) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole.

Molecular Properties

Compound Name1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole
PubChem CID11974692
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole
SMILESCn1cc(C(C[N+](=O)[O-])c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C18H15F3N2O2/c1-22-10-16(14-4-2-3-5-17(14)22)15(11-23(24)25)12-6-8-13(9-7-12)18(19,20)21/h2-10,15H,11H2,1H3
InChIKeyPUPDMNNWZWCLSM-UHFFFAOYSA-N
XLogP4.61
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methyl-3-[2-nitro-1-(4-nitrophenyl)ethyl]indole
CID 135011392
(2R,3R)-3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
CID 40553243
3-(1-methylindol-3-yl)-2-nitro-3-phenylpropanenitrile
CID 4256294
[2-(1-methylindol-3-yl)-2-phenylethyl]azanium acetate
CID 155823409
acetic acid;2-(1-methylindol-3-yl)-2-phenylethanamine
CID 75539416
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
(3S)-N-methyl-3-(1-methylindol-3-yl)-3-phenylpropan-1-amine
CID 58088577
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303
(2-nitro-1-phenylethyl)benzene
CID 11521460
methyl (4S)-4-(1-methylindol-3-yl)-4-(4-methylphenyl)-2-oxobutanoate
CID 101458793
(3R)-3-(1-methylindol-3-yl)-N-(2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93122545
1-ethyl-3-[1-(1H-indol-3-yl)-2-nitroethyl]indole
CID 15496000

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole?
The IUPAC name of 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole (CID 11974692) is 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole.
What is the SMILES notation for 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole?
The canonical SMILES for 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole is Cn1cc(C(C[N+](=O)[O-])c2ccc(C(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole?
The InChIKey is PUPDMNNWZWCLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-22-10-16(14-4-2-3-5-17(14)22)15(11-23(24)25)12-6-8-13(9-7-12)18(19,20)21/h2-10,15H,11H2,1H3.
What are the key properties of 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole?
1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole has a molecular weight of 348.32 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole is sourced from PubChem (CID 11974692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).