1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea

C22H19ClN4O2 — CID 46386849

IUPAC1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2c(-c3ccncc3)[nH]c3c(Cl)cccc23)c1
InChIInChI=1S/C22H19ClN4O2/c1-29-16-5-2-4-14(12-16)13-25-22(28)27-21-17-6-3-7-18(23)20(17)26-19(21)15-8-10-24-11-9-15/h2-12,26H,13H2,1H3,(H2,25,27,28)
InChIKeyGRSIDWFXCFUQMF-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.21
Rot. Bonds5

About 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea

1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 46386849) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID46386849
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2c(-c3ccncc3)[nH]c3c(Cl)cccc23)c1
InChIInChI=1S/C22H19ClN4O2/c1-29-16-5-2-4-14(12-16)13-25-22(28)27-21-17-6-3-7-18(23)20(17)26-19(21)15-8-10-24-11-9-15/h2-12,26H,13H2,1H3,(H2,25,27,28)
InChIKeyGRSIDWFXCFUQMF-UHFFFAOYSA-N
XLogP5.21
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-6-fluorophenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108896680
1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-phenylurea
CID 46386835
1-(2-chloro-4,6-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898402
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898298
1-[(3-methoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea;hydrochloride
CID 87406316
1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 3407219
1-(4-bromo-2-chlorophenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 52594310
1-[(2-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38157251
1-(2-iodophenyl)-3-[(3-methoxyphenyl)methyl]urea
CID 47192993
1-(4-bromo-2-pyridinyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108898437
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 52793571
1-(2-chloro-6-fluorophenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108896691

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea (CID 46386849) is 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2c(-c3ccncc3)[nH]c3c(Cl)cccc23)c1.
What is the InChIKey of 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is GRSIDWFXCFUQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-29-16-5-2-4-14(12-16)13-25-22(28)27-21-17-6-3-7-18(23)20(17)26-19(21)15-8-10-24-11-9-15/h2-12,26H,13H2,1H3,(H2,25,27,28).
What are the key properties of 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 406.87 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2-pyridin-4-yl-1H-indol-3-yl)-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 46386849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).