3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea

C23H20N4O2 — CID 50993939

IUPAC3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc(C(=O)c2cccnc2)cc(-c2cccc3[nH]ccc23)c1
InChIInChI=1S/C23H20N4O2/c1-27(2)23(29)26-18-12-16(19-6-3-7-21-20(19)8-10-25-21)11-17(13-18)22(28)15-5-4-9-24-14-15/h3-14,25H,1-2H3,(H,26,29)
InChIKeyJAIFWRGFGBYWMC-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.55
Rot. Bonds4

About 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea

3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea (PubChem CID 50993939) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea
PubChem CID50993939
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cc(C(=O)c2cccnc2)cc(-c2cccc3[nH]ccc23)c1
InChIInChI=1S/C23H20N4O2/c1-27(2)23(29)26-18-12-16(19-6-3-7-21-20(19)8-10-25-21)11-17(13-18)22(28)15-5-4-9-24-14-15/h3-14,25H,1-2H3,(H,26,29)
InChIKeyJAIFWRGFGBYWMC-UHFFFAOYSA-N
XLogP4.55
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea (CID 50993939) is 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1cc(C(=O)c2cccnc2)cc(-c2cccc3[nH]ccc23)c1.
What is the InChIKey of 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea?
The InChIKey is JAIFWRGFGBYWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-27(2)23(29)26-18-12-16(19-6-3-7-21-20(19)8-10-25-21)11-17(13-18)22(28)15-5-4-9-24-14-15/h3-14,25H,1-2H3,(H,26,29).
What are the key properties of 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea?
3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea has a molecular weight of 384.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 50993939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).