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

C17H13ClF3N3O — CID 10361638

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C17H13ClF3N3O/c18-13-5-4-10(8-12(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)
InChIKeyVNRZGNGLPJAUTF-UHFFFAOYSA-N
MW367.76 g/mol
LogP5.16
Rot. Bonds3

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea (PubChem CID 10361638) has the molecular formula C17H13ClF3N3O and a molecular weight of 367.76 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea
PubChem CID10361638
Molecular FormulaC17H13ClF3N3O
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C17H13ClF3N3O/c18-13-5-4-10(8-12(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)
InChIKeyVNRZGNGLPJAUTF-UHFFFAOYSA-N
XLogP5.16
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.76
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea (CID 10361638) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea is O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2[nH]ccc12.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
The InChIKey is VNRZGNGLPJAUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O/c18-13-5-4-10(8-12(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-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea has a molecular weight of 367.76 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)urea is sourced from PubChem (CID 10361638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).