1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea

C25H32N6O3 — CID 10837858

IUPAC1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea
SMILESNCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIInChI=1S/C25H32N6O3/c26-7-5-17-15-30-23-3-1-19(13-21(17)23)33-11-9-28-25(32)29-10-12-34-20-2-4-24-22(14-20)18(6-8-27)16-31-24/h1-4,13-16,30-31H,5-12,26-27H2,(H2,28,29,32)
InChIKeyXUSDUSKCHYLHLE-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.41
Rot. Bonds12

About 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea

1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea (PubChem CID 10837858) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea.

Molecular Properties

Compound Name1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea
PubChem CID10837858
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea
SMILESNCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12
InChIInChI=1S/C25H32N6O3/c26-7-5-17-15-30-23-3-1-19(13-21(17)23)33-11-9-28-25(32)29-10-12-34-20-2-4-24-22(14-20)18(6-8-27)16-31-24/h1-4,13-16,30-31H,5-12,26-27H2,(H2,28,29,32)
InChIKeyXUSDUSKCHYLHLE-UHFFFAOYSA-N
XLogP2.41
TPSA143.21 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea?
The IUPAC name of 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea (CID 10837858) is 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea.
What is the SMILES notation for 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea?
The canonical SMILES for 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea is NCCc1c[nH]c2ccc(OCCNC(=O)NCCOc3ccc4[nH]cc(CCN)c4c3)cc12.
What is the InChIKey of 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea?
The InChIKey is XUSDUSKCHYLHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c26-7-5-17-15-30-23-3-1-19(13-21(17)23)33-11-9-28-25(32)29-10-12-34-20-2-4-24-22(14-20)18(6-8-27)16-31-24/h1-4,13-16,30-31H,5-12,26-27H2,(H2,28,29,32).
What are the key properties of 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea?
1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea has a molecular weight of 464.57 g/mol, XLogP of 2.41, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]ethyl]urea is sourced from PubChem (CID 10837858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).