1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea

C21H16ClFN4O — CID 46386819

IUPAC1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea
SMILESCc1ccc(NC(=O)Nc2c(-c3ccncc3)[nH]c3ccc(F)cc23)c(Cl)c1
InChIInChI=1S/C21H16ClFN4O/c1-12-2-4-18(16(22)10-12)26-21(28)27-20-15-11-14(23)3-5-17(15)25-19(20)13-6-8-24-9-7-13/h2-11,25H,1H3,(H2,26,27,28)
InChIKeyYIWISTTYOPGKRI-UHFFFAOYSA-N
MW394.84 g/mol
LogP5.97
Rot. Bonds3

About 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea

1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea (PubChem CID 46386819) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea
PubChem CID46386819
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea
SMILESCc1ccc(NC(=O)Nc2c(-c3ccncc3)[nH]c3ccc(F)cc23)c(Cl)c1
InChIInChI=1S/C21H16ClFN4O/c1-12-2-4-18(16(22)10-12)26-21(28)27-20-15-11-14(23)3-5-17(15)25-19(20)13-6-8-24-9-7-13/h2-11,25H,1H3,(H2,26,27,28)
InChIKeyYIWISTTYOPGKRI-UHFFFAOYSA-N
XLogP5.97
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.84
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-3-(2-pyridin-3-yl-1H-indol-3-yl)urea
CID 46386740
1-(4-ethoxyphenyl)-3-(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)urea
CID 46386775
1-(2-methoxyphenyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]urea
CID 53114255
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
N-(2-chloro-4-fluorophenyl)-5-methyl-2-(methylamino)benzamide
CID 62511235
N-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 45258699
1-(2-chloro-4-hydroxyphenyl)-3-(2,4-difluorophenyl)urea
CID 64789111
ethyl 2-[1-[(5-fluoro-2-pyridin-3-yl-1H-indol-3-yl)carbamoylamino]cyclohexyl]acetate
CID 46386793
N-(2-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]acetamide
CID 53490491
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(1R)-1-pyridin-4-ylethyl]propanamide
CID 25326081
1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea
CID 46386755
3-amino-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide
CID 105068439

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea (CID 46386819) is 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea is Cc1ccc(NC(=O)Nc2c(-c3ccncc3)[nH]c3ccc(F)cc23)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea?
The InChIKey is YIWISTTYOPGKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-12-2-4-18(16(22)10-12)26-21(28)27-20-15-11-14(23)3-5-17(15)25-19(20)13-6-8-24-9-7-13/h2-11,25H,1H3,(H2,26,27,28).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea?
1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea has a molecular weight of 394.84 g/mol, XLogP of 5.97, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(5-fluoro-2-pyridin-4-yl-1H-indol-3-yl)urea is sourced from PubChem (CID 46386819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).