6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone

C18H11F3N4O5 — CID 159616809

IUPAC6-nitro-1H-indole;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=[N+]([O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C10H5F3N2O3.C8H6N2O2/c11-10(12,13)9(16)7-4-14-8-3-5(15(17)18)1-2-6(7)8;11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-4,14H;1-5,9H
InChIKeyMNJPNYRNRGRNHF-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.90
Rot. Bonds3

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

6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone (PubChem CID 159616809) has the molecular formula C18H11F3N4O5 and a molecular weight of 420.30 g/mol. Its IUPAC name is 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone
PubChem CID159616809
Molecular FormulaC18H11F3N4O5
Molecular Weight420.30 g/mol
Exact Mass420.07
IUPAC Name6-nitro-1H-indole;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=[N+]([O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C10H5F3N2O3.C8H6N2O2/c11-10(12,13)9(16)7-4-14-8-3-5(15(17)18)1-2-6(7)8;11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-4,14H;1-5,9H
InChIKeyMNJPNYRNRGRNHF-UHFFFAOYSA-N
XLogP4.90
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
The IUPAC name of 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone (CID 159616809) is 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
The canonical SMILES for 6-nitro-1H-indole;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=[N+]([O-])c1ccc2cc[nH]c2c1.
What is the InChIKey of 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
The InChIKey is MNJPNYRNRGRNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O3.C8H6N2O2/c11-10(12,13)9(16)7-4-14-8-3-5(15(17)18)1-2-6(7)8;11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-4,14H;1-5,9H.
What are the key properties of 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone?
6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone has a molecular weight of 420.30 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-indole;2,2,2-trifluoro-1-(6-nitro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 159616809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).