1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C17H14F3N3O — CID 10314759

IUPAC1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)12-6-4-11(5-7-12)10-22-16(24)23-15-3-1-2-14-13(15)8-9-21-14/h1-9,21H,10H2,(H2,22,23,24)
InChIKeyDIZORDSNHUYNCI-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.51
Rot. Bonds3

About 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 10314759) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID10314759
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)12-6-4-11(5-7-12)10-22-16(24)23-15-3-1-2-14-13(15)8-9-21-14/h1-9,21H,10H2,(H2,22,23,24)
InChIKeyDIZORDSNHUYNCI-UHFFFAOYSA-N
XLogP4.51
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 10314759) is 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2[nH]ccc12.
What is the InChIKey of 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is DIZORDSNHUYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c18-17(19,20)12-6-4-11(5-7-12)10-22-16(24)23-15-3-1-2-14-13(15)8-9-21-14/h1-9,21H,10H2,(H2,22,23,24).
What are the key properties of 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 333.31 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 10314759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).