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

C17H13F4N3O — CID 10338001

IUPAC1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C17H13F4N3O/c18-13-8-10(4-5-12(13)17(19,20)21)9-23-16(25)24-15-3-1-2-14-11(15)6-7-22-14/h1-8,22H,9H2,(H2,23,24,25)
InChIKeyAGCHCFDXRNRRRU-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.65
Rot. Bonds3

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

1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea (PubChem CID 10338001) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea
PubChem CID10338001
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C17H13F4N3O/c18-13-8-10(4-5-12(13)17(19,20)21)9-23-16(25)24-15-3-1-2-14-11(15)6-7-22-14/h1-8,22H,9H2,(H2,23,24,25)
InChIKeyAGCHCFDXRNRRRU-UHFFFAOYSA-N
XLogP4.65
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-ethylphenyl)-3-(1H-indol-3-yl)urea
CID 7616033
3-1H-indol-4-yl-1-{[4-(trifluoromethyl)phenyl]methyl}urea
CID 10314759
1-{[4-chloro-3-(trifluoromethyl)phenyl]methyl}-3-1H-indol-4-ylurea
CID 10361638
1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(1H-indol-5-yl)urea
CID 11328714
2,2,2-Trifluoro-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 384618
4-Aminoindole
CID 583431
1-[(3-fluorophenyl)methyl]-3-1H-indol-4-ylurea
CID 24768221
N-(3,4-dichlorobenzyl)-N'-1H-indol-4-ylurea
CID 10042481
N-(4-bromobenzyl)-N'-1H-indol-4-ylurea
CID 10172204
1-(1H-indol-3-yl)propan-2-ylurea
CID 2827482
N-(1H-indol-4-yl)thiourea
CID 3761381
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-4-yl)urea
CID 10237016

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
The IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea (CID 10338001) is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea.
What is the SMILES notation for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
The canonical SMILES for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea is O=C(NCc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2[nH]ccc12.
What is the InChIKey of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
The InChIKey is AGCHCFDXRNRRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c18-13-8-10(4-5-12(13)17(19,20)21)9-23-16(25)24-15-3-1-2-14-11(15)6-7-22-14/h1-8,22H,9H2,(H2,23,24,25).
What are the key properties of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea has a molecular weight of 351.30 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea is sourced from PubChem (CID 10338001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).