1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea

C22H18ClN3O — CID 46381008

IUPAC1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2)c1
InChIInChI=1S/C22H18ClN3O/c1-14-3-2-4-19(11-14)25-22(27)24-18-8-5-15(6-9-18)21-13-16-12-17(23)7-10-20(16)26-21/h2-13,26H,1H3,(H2,24,25,27)
InChIKeyYIRJPCSNZLEMGK-UHFFFAOYSA-N
MW375.86 g/mol
LogP6.44
Rot. Bonds3

About 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 46381008) has the molecular formula C22H18ClN3O and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID46381008
Molecular FormulaC22H18ClN3O
Molecular Weight375.86 g/mol
Exact Mass375.11
IUPAC Name1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2)c1
InChIInChI=1S/C22H18ClN3O/c1-14-3-2-4-19(11-14)25-22(27)24-18-8-5-15(6-9-18)21-13-16-12-17(23)7-10-20(16)26-21/h2-13,26H,1H3,(H2,24,25,27)
InChIKeyYIRJPCSNZLEMGK-UHFFFAOYSA-N
XLogP6.44
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.86
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea (CID 46381008) is 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2)c1.
What is the InChIKey of 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is YIRJPCSNZLEMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O/c1-14-3-2-4-19(11-14)25-22(27)24-18-8-5-15(6-9-18)21-13-16-12-17(23)7-10-20(16)26-21/h2-13,26H,1H3,(H2,24,25,27).
What are the key properties of 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 375.86 g/mol, XLogP of 6.44, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-1H-indol-2-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 46381008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).