5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine

C18H12F3IN4O — CID 162600606

IUPAC5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine
SMILESFC(F)(F)Oc1ccc(NC2=NI=NC(c3c[nH]c4ccccc34)=C2)cc1
InChIInChI=1S/C18H12F3IN4O/c19-18(20,21)27-12-7-5-11(6-8-12)24-17-9-16(25-22-26-17)14-10-23-15-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)
InChIKeySNIWZYTXKJQANM-UHFFFAOYSA-N
MW484.22 g/mol
LogP6.00
Rot. Bonds3

About 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine

5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine (PubChem CID 162600606) has the molecular formula C18H12F3IN4O and a molecular weight of 484.22 g/mol. Its IUPAC name is 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine.

Molecular Properties

Compound Name5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine
PubChem CID162600606
Molecular FormulaC18H12F3IN4O
Molecular Weight484.22 g/mol
Exact Mass484.00
IUPAC Name5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine
SMILESFC(F)(F)Oc1ccc(NC2=NI=NC(c3c[nH]c4ccccc34)=C2)cc1
InChIInChI=1S/C18H12F3IN4O/c19-18(20,21)27-12-7-5-11(6-8-12)24-17-9-16(25-22-26-17)14-10-23-15-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)
InChIKeySNIWZYTXKJQANM-UHFFFAOYSA-N
XLogP6.00
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.22
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methoxyphenyl)-2-[3-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]-1H-indole
CID 139927242
4-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-quinoline-3-carboxamide
CID 39893097
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
3-[4-(trifluoromethoxy)phenyl]sulfanyl-1H-indole
CID 102584538
2-(1H-indol-3-ylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4164690
2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
CID 118948623
2,6-bis(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11669393
2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4063940
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352
3-N-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
CID 43245746
2,6-diphenyl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11531564
1-[4-(1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 141154370

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine?
The IUPAC name of 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine (CID 162600606) is 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine.
What is the SMILES notation for 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine?
The canonical SMILES for 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine is FC(F)(F)Oc1ccc(NC2=NI=NC(c3c[nH]c4ccccc34)=C2)cc1.
What is the InChIKey of 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine?
The InChIKey is SNIWZYTXKJQANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3IN4O/c19-18(20,21)27-12-7-5-11(6-8-12)24-17-9-16(25-22-26-17)14-10-23-15-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26).
What are the key properties of 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine?
5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine has a molecular weight of 484.22 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-yl)-N-[4-(trifluoromethoxy)phenyl]-1λ3-ioda-2,6-diazacyclohexa-2,4,6-trien-3-amine is sourced from PubChem (CID 162600606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).