1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea

C17H16ClFN2O — CID 60577286

IUPAC1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C17H16ClFN2O/c18-13-4-7-15-12(9-13)3-8-16(15)21-17(22)20-10-11-1-5-14(19)6-2-11/h1-2,4-7,9,16H,3,8,10H2,(H2,20,21,22)
InChIKeyWSBJKLJATMUHDB-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.97
Rot. Bonds3

About 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 60577286) has the molecular formula C17H16ClFN2O and a molecular weight of 318.78 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID60577286
Molecular FormulaC17H16ClFN2O
Molecular Weight318.78 g/mol
Exact Mass318.09
IUPAC Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C17H16ClFN2O/c18-13-4-7-15-12(9-13)3-8-16(15)21-17(22)20-10-11-1-5-14(19)6-2-11/h1-2,4-7,9,16H,3,8,10H2,(H2,20,21,22)
InChIKeyWSBJKLJATMUHDB-UHFFFAOYSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea (CID 60577286) is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)NC1CCc2cc(Cl)ccc21.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is WSBJKLJATMUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O/c18-13-4-7-15-12(9-13)3-8-16(15)21-17(22)20-10-11-1-5-14(19)6-2-11/h1-2,4-7,9,16H,3,8,10H2,(H2,20,21,22).
What are the key properties of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea?
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 318.78 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 60577286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).