1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea

C21H16FN3O — CID 46380896

IUPAC1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H16FN3O/c22-16-8-10-17(11-9-16)23-21(26)24-18-6-3-5-14(12-18)20-13-15-4-1-2-7-19(15)25-20/h1-13,25H,(H2,23,24,26)
InChIKeyXBTVJDGMJQMDBL-UHFFFAOYSA-N
MW345.38 g/mol
LogP5.62
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea

1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea (PubChem CID 46380896) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea
PubChem CID46380896
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccc(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C21H16FN3O/c22-16-8-10-17(11-9-16)23-21(26)24-18-6-3-5-14(12-18)20-13-15-4-1-2-7-19(15)25-20/h1-13,25H,(H2,23,24,26)
InChIKeyXBTVJDGMJQMDBL-UHFFFAOYSA-N
XLogP5.62
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.38
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea (CID 46380896) is 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea is O=C(Nc1ccc(F)cc1)Nc1cccc(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea?
The InChIKey is XBTVJDGMJQMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O/c22-16-8-10-17(11-9-16)23-21(26)24-18-6-3-5-14(12-18)20-13-15-4-1-2-7-19(15)25-20/h1-13,25H,(H2,23,24,26).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea?
1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea has a molecular weight of 345.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(1H-indol-2-yl)phenyl]urea is sourced from PubChem (CID 46380896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).