1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea

C24H20ClF2N3O — CID 18688859

IUPAC1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)c2c(c1)c(-c1ccccc1Cl)c(NC(=O)Nc1ccc(F)cc1F)n2C
InChIInChI=1S/C24H20ClF2N3O/c1-13-10-14(2)22-17(11-13)21(16-6-4-5-7-18(16)25)23(30(22)3)29-24(31)28-20-9-8-15(26)12-19(20)27/h4-12H,1-3H3,(H2,28,29,31)
InChIKeyHRKNUVKWACOQHG-UHFFFAOYSA-N
MW439.89 g/mol
LogP7.04
Rot. Bonds3

About 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea

1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 18688859) has the molecular formula C24H20ClF2N3O and a molecular weight of 439.89 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea
PubChem CID18688859
Molecular FormulaC24H20ClF2N3O
Molecular Weight439.89 g/mol
Exact Mass439.13
IUPAC Name1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)c2c(c1)c(-c1ccccc1Cl)c(NC(=O)Nc1ccc(F)cc1F)n2C
InChIInChI=1S/C24H20ClF2N3O/c1-13-10-14(2)22-17(11-13)21(16-6-4-5-7-18(16)25)23(30(22)3)29-24(31)28-20-9-8-15(26)12-19(20)27/h4-12H,1-3H3,(H2,28,29,31)
InChIKeyHRKNUVKWACOQHG-UHFFFAOYSA-N
XLogP7.04
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea (CID 18688859) is 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea is Cc1cc(C)c2c(c1)c(-c1ccccc1Cl)c(NC(=O)Nc1ccc(F)cc1F)n2C.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is HRKNUVKWACOQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O/c1-13-10-14(2)22-17(11-13)21(16-6-4-5-7-18(16)25)23(30(22)3)29-24(31)28-20-9-8-15(26)12-19(20)27/h4-12H,1-3H3,(H2,28,29,31).
What are the key properties of 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea?
1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 439.89 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1,5,7-trimethylindol-2-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 18688859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).