1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile

C19H16F3N3O3 — CID 143511546

IUPAC1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(NCOO)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C19H16F3N3O3/c1-2-25-17-9-14(28-19(20,21)22)7-8-15(17)16(10-23)18(25)12-3-5-13(6-4-12)24-11-27-26/h3-9,24,26H,2,11H2,1H3
InChIKeyVKPXRRQGJHNPCM-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.96
Rot. Bonds6

About 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile

1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile (PubChem CID 143511546) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile
PubChem CID143511546
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile
SMILESCCn1c(-c2ccc(NCOO)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C19H16F3N3O3/c1-2-25-17-9-14(28-19(20,21)22)7-8-15(17)16(10-23)18(25)12-3-5-13(6-4-12)24-11-27-26/h3-9,24,26H,2,11H2,1H3
InChIKeyVKPXRRQGJHNPCM-UHFFFAOYSA-N
XLogP4.96
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile 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-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile?
The IUPAC name of 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile (CID 143511546) is 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile is CCn1c(-c2ccc(NCOO)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile?
The InChIKey is VKPXRRQGJHNPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c1-2-25-17-9-14(28-19(20,21)22)7-8-15(17)16(10-23)18(25)12-3-5-13(6-4-12)24-11-27-26/h3-9,24,26H,2,11H2,1H3.
What are the key properties of 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile?
1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile has a molecular weight of 391.35 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(hydroperoxymethylamino)phenyl]-6-(trifluoromethoxy)indole-3-carbonitrile is sourced from PubChem (CID 143511546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).