1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone

C27H16F6N4O6 — CID 157286005

IUPAC1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone
SMILESO=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)F.O=C(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C17H11F3N2O3.C10H5F3N2O3/c18-17(19,20)16(23)14-10-21(9-11-4-2-1-3-5-11)15-8-12(22(24)25)6-7-13(14)15;11-10(12,13)9(16)7-4-14-8-3-5(15(17)18)1-2-6(7)8/h1-8,10H,9H2;1-4,14H
InChIKeyBAFXRZSNBIPTIA-UHFFFAOYSA-N
MW606.44 g/mol
LogP7.16
Rot. Bonds6

About 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone

1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone (PubChem CID 157286005) has the molecular formula C27H16F6N4O6 and a molecular weight of 606.44 g/mol. Its IUPAC name is 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone
PubChem CID157286005
Molecular FormulaC27H16F6N4O6
Molecular Weight606.44 g/mol
Exact Mass606.10
IUPAC Name1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone
SMILESO=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)F.O=C(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C17H11F3N2O3.C10H5F3N2O3/c18-17(19,20)16(23)14-10-21(9-11-4-2-1-3-5-11)15-8-12(22(24)25)6-7-13(14)15;11-10(12,13)9(16)7-4-14-8-3-5(15(17)18)1-2-6(7)8/h1-8,10H,9H2;1-4,14H
InChIKeyBAFXRZSNBIPTIA-UHFFFAOYSA-N
XLogP7.16
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.44
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone (CID 157286005) is 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone is O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)F.O=C(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.
What is the InChIKey of 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
The InChIKey is BAFXRZSNBIPTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3.C10H5F3N2O3/c18-17(19,20)16(23)14-10-21(9-11-4-2-1-3-5-11)15-8-12(22(24)25)6-7-13(14)15;11-10(12,13)9(16)7-4-14-8-3-5(15(17)18)1-2-6(7)8/h1-8,10H,9H2;1-4,14H.
What are the key properties of 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone has a molecular weight of 606.44 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-nitroindol-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 157286005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).