(4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone

C17H12ClF3N2O — CID 162579536

IUPAC(4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone
SMILESCc1[nH]c2cc(NC(F)(F)F)ccc2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O/c1-9-15(16(24)10-2-4-11(18)5-3-10)13-7-6-12(8-14(13)22-9)23-17(19,20)21/h2-8,22-23H,1H3
InChIKeyUNMBXRWKEJVXMU-UHFFFAOYSA-N
MW352.74 g/mol
LogP5.29
Rot. Bonds3

About (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone

(4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone (PubChem CID 162579536) has the molecular formula C17H12ClF3N2O and a molecular weight of 352.74 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone
PubChem CID162579536
Molecular FormulaC17H12ClF3N2O
Molecular Weight352.74 g/mol
Exact Mass352.06
IUPAC Name(4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone
SMILESCc1[nH]c2cc(NC(F)(F)F)ccc2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O/c1-9-15(16(24)10-2-4-11(18)5-3-10)13-7-6-12(8-14(13)22-9)23-17(19,20)21/h2-8,22-23H,1H3
InChIKeyUNMBXRWKEJVXMU-UHFFFAOYSA-N
XLogP5.29
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.74
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone (CID 162579536) is (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone is Cc1[nH]c2cc(NC(F)(F)F)ccc2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone?
The InChIKey is UNMBXRWKEJVXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O/c1-9-15(16(24)10-2-4-11(18)5-3-10)13-7-6-12(8-14(13)22-9)23-17(19,20)21/h2-8,22-23H,1H3.
What are the key properties of (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone?
(4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone has a molecular weight of 352.74 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-methyl-6-(trifluoromethylamino)-1H-indol-3-yl]methanone is sourced from PubChem (CID 162579536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).