1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea

C16H13ClFN3O — CID 18582345

IUPAC1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea
SMILESCn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C16H13ClFN3O/c1-21-9-14(11-4-2-3-5-15(11)21)20-16(22)19-10-6-7-13(18)12(17)8-10/h2-9H,1H3,(H2,19,20,22)
InChIKeyWDMHHJAABFDKJU-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.61
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea

1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea (PubChem CID 18582345) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea
PubChem CID18582345
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea
SMILESCn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C16H13ClFN3O/c1-21-9-14(11-4-2-3-5-15(11)21)20-16(22)19-10-6-7-13(18)12(17)8-10/h2-9H,1H3,(H2,19,20,22)
InChIKeyWDMHHJAABFDKJU-UHFFFAOYSA-N
XLogP4.61
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea (CID 18582345) is 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea is Cn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea?
The InChIKey is WDMHHJAABFDKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-21-9-14(11-4-2-3-5-15(11)21)20-16(22)19-10-6-7-13(18)12(17)8-10/h2-9H,1H3,(H2,19,20,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea?
1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea has a molecular weight of 317.75 g/mol, XLogP of 4.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(1-methylindol-3-yl)urea is sourced from PubChem (CID 18582345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).