1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea

C22H19ClN4O3 — CID 46386755

IUPAC1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H19ClN4O3/c1-29-15-6-8-19(30-2)18(11-15)26-22(28)27-21-16-10-14(23)5-7-17(16)25-20(21)13-4-3-9-24-12-13/h3-12,25H,1-2H3,(H2,26,27,28)
InChIKeyYOCYHJWYZIBHPC-UHFFFAOYSA-N
MW422.87 g/mol
LogP5.54
Rot. Bonds5

About 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea

1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea (PubChem CID 46386755) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea
PubChem CID46386755
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H19ClN4O3/c1-29-15-6-8-19(30-2)18(11-15)26-22(28)27-21-16-10-14(23)5-7-17(16)25-20(21)13-4-3-9-24-12-13/h3-12,25H,1-2H3,(H2,26,27,28)
InChIKeyYOCYHJWYZIBHPC-UHFFFAOYSA-N
XLogP5.54
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.87
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea?
The IUPAC name of 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea (CID 46386755) is 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)Nc2c(-c3cccnc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea?
The InChIKey is YOCYHJWYZIBHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-29-15-6-8-19(30-2)18(11-15)26-22(28)27-21-16-10-14(23)5-7-17(16)25-20(21)13-4-3-9-24-12-13/h3-12,25H,1-2H3,(H2,26,27,28).
What are the key properties of 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea?
1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 422.87 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridin-3-yl-1H-indol-3-yl)-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 46386755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).