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

C17H14F3N3O2 — CID 69449317

IUPAC1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cccc2[nH]ccc12
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)25-12-6-4-11(5-7-12)10-23(16(21)24)15-3-1-2-14-13(15)8-9-22-14/h1-9,22H,10H2,(H2,21,24)
InChIKeyOZUWCRFUWBCMLQ-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.15
Rot. Bonds4

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

1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 69449317) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID69449317
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESNC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cccc2[nH]ccc12
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)25-12-6-4-11(5-7-12)10-23(16(21)24)15-3-1-2-14-13(15)8-9-22-14/h1-9,22H,10H2,(H2,21,24)
InChIKeyOZUWCRFUWBCMLQ-UHFFFAOYSA-N
XLogP4.15
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1H-indol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 10066394
methyl 4-[[2-(4-tert-butylphenyl)-N-carbamoyl-4-(trifluoromethoxy)anilino]methyl]benzoate
CID 142653467
3-(1H-indol-4-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 53160277
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
2-chloro-6-fluoro-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55581074
4-acetyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 38545760
2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 104512947
2-[N-[(4-tert-butylphenyl)methyl]-2-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66962192
N-(3-cyanophenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 66848441
N-methyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-N-(1-phenylethyl)acetamide
CID 55572578
N-(1H-indol-5-ylmethyl)-4-(trifluoromethoxy)benzamide
CID 68637610
methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 69449317) is 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is NC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cccc2[nH]ccc12.
What is the InChIKey of 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is OZUWCRFUWBCMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)25-12-6-4-11(5-7-12)10-23(16(21)24)15-3-1-2-14-13(15)8-9-22-14/h1-9,22H,10H2,(H2,21,24).
What are the key properties of 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 349.31 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-4-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 69449317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).