3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide

C23H16F3N3O3 — CID 135236184

IUPAC3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide
SMILESCc1c(C(N)=O)n(-c2cccc(-c3ccccc3C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C23H16F3N3O3/c1-13-18-12-16(29(31)32)9-10-20(18)28(21(13)22(27)30)15-6-4-5-14(11-15)17-7-2-3-8-19(17)23(24,25)26/h2-12H,1H3,(H2,27,30)
InChIKeyRJLOYPLMZZBZAH-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.63
Rot. Bonds4

About 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide

3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide (PubChem CID 135236184) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide
PubChem CID135236184
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Name3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide
SMILESCc1c(C(N)=O)n(-c2cccc(-c3ccccc3C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C23H16F3N3O3/c1-13-18-12-16(29(31)32)9-10-20(18)28(21(13)22(27)30)15-6-4-5-14(11-15)17-7-2-3-8-19(17)23(24,25)26/h2-12H,1H3,(H2,27,30)
InChIKeyRJLOYPLMZZBZAH-UHFFFAOYSA-N
XLogP5.63
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide?
The IUPAC name of 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide (CID 135236184) is 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide.
What is the SMILES notation for 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide?
The canonical SMILES for 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide is Cc1c(C(N)=O)n(-c2cccc(-c3ccccc3C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide?
The InChIKey is RJLOYPLMZZBZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O3/c1-13-18-12-16(29(31)32)9-10-20(18)28(21(13)22(27)30)15-6-4-5-14(11-15)17-7-2-3-8-19(17)23(24,25)26/h2-12H,1H3,(H2,27,30).
What are the key properties of 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide?
3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide has a molecular weight of 439.39 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1-[3-[2-(trifluoromethyl)phenyl]phenyl]indole-2-carboxamide is sourced from PubChem (CID 135236184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).