1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea

C17H13F3N4O3 — CID 139245061

IUPAC1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea
SMILESCn1c(O)c(/N=N/C(=O)Nc2ccccc2)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N4O3/c1-24-13-8-7-11(27-17(18,19)20)9-12(13)14(15(24)25)22-23-16(26)21-10-5-3-2-4-6-10/h2-9,25H,1H3,(H,21,26)/b23-22+
InChIKeyAOISHMZACGWCMT-GHVJWSGMSA-N
MW378.31 g/mol
LogP5.10
Rot. Bonds3

About 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea

1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea (PubChem CID 139245061) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea.

Molecular Properties

Compound Name1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea
PubChem CID139245061
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea
SMILESCn1c(O)c(/N=N/C(=O)Nc2ccccc2)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N4O3/c1-24-13-8-7-11(27-17(18,19)20)9-12(13)14(15(24)25)22-23-16(26)21-10-5-3-2-4-6-10/h2-9,25H,1H3,(H,21,26)/b23-22+
InChIKeyAOISHMZACGWCMT-GHVJWSGMSA-N
XLogP5.10
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(2-hydroxy-1-methylindol-3-yl)iminourea
CID 135443748
5-methyl-2-(trifluoromethoxy)phenanthridin-6-one
CID 138967804
1-(2-chlorophenyl)-3-(2-hydroxy-1-methylindol-3-yl)iminourea
CID 135495300
2-anilino-N-(2-hydroxy-1-methylindol-3-yl)iminoacetamide
CID 135951883
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137196910
1-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide
CID 138583118
4-[2-[1-hexyl-2-hydroxy-3-(phenylcarbamoyldiazenyl)indol-5-yl]sulfanylethyl]benzoic acid
CID 135438393
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminoguanidine
CID 4113708
2-(4-bromophenyl)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminoquinoline-4-carboxamide
CID 4504338
N-(4-phenyldiazenylphenyl)-4-(trifluoromethoxy)benzamide
CID 7927077
1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 82250058
2-hydroxy-N-(2-hydroxy-5-methoxy-1-propylindol-3-yl)iminobenzamide
CID 4505477

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea?
The IUPAC name of 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea (CID 139245061) is 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea.
What is the SMILES notation for 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea?
The canonical SMILES for 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea is Cn1c(O)c(/N=N/C(=O)Nc2ccccc2)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea?
The InChIKey is AOISHMZACGWCMT-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-24-13-8-7-11(27-17(18,19)20)9-12(13)14(15(24)25)22-23-16(26)21-10-5-3-2-4-6-10/h2-9,25H,1H3,(H,21,26)/b23-22+.
What are the key properties of 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea?
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea has a molecular weight of 378.31 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea is sourced from PubChem (CID 139245061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).