1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea

C26H28N4O3 — CID 86882869

IUPAC1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)NCCc2c(C)[nH]c3ccccc23)cn1
InChIInChI=1S/C26H28N4O3/c1-3-32-23-10-6-7-11-24(23)33-25-13-12-19(16-28-25)17-29-26(31)27-15-14-20-18(2)30-22-9-5-4-8-21(20)22/h4-13,16,30H,3,14-15,17H2,1-2H3,(H2,27,29,31)
InChIKeyYWQLNPLBHQGBQI-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.10
Rot. Bonds9

About 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea

1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea (PubChem CID 86882869) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
PubChem CID86882869
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
SMILESCCOc1ccccc1Oc1ccc(CNC(=O)NCCc2c(C)[nH]c3ccccc23)cn1
InChIInChI=1S/C26H28N4O3/c1-3-32-23-10-6-7-11-24(23)33-25-13-12-19(16-28-25)17-29-26(31)27-15-14-20-18(2)30-22-9-5-4-8-21(20)22/h4-13,16,30H,3,14-15,17H2,1-2H3,(H2,27,29,31)
InChIKeyYWQLNPLBHQGBQI-UHFFFAOYSA-N
XLogP5.10
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-pyridin-2-ylurea
CID 55821483
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 47065602
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 55929980
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 47066580
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111881761
1-[(2-methyl-1H-indol-3-yl)methyl]-3-propylurea
CID 110775099
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 55805473
4-(2,5-dimethylthiophen-3-yl)-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-4-oxobutanamide
CID 55933615
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 87006587
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2,6-difluorobenzamide
CID 87006586
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]urea
CID 55929979

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea (CID 86882869) is 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea is CCOc1ccccc1Oc1ccc(CNC(=O)NCCc2c(C)[nH]c3ccccc23)cn1.
What is the InChIKey of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
The InChIKey is YWQLNPLBHQGBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-32-23-10-6-7-11-24(23)33-25-13-12-19(16-28-25)17-29-26(31)27-15-14-20-18(2)30-22-9-5-4-8-21(20)22/h4-13,16,30H,3,14-15,17H2,1-2H3,(H2,27,29,31).
What are the key properties of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea?
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea has a molecular weight of 444.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 86882869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).