1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea

C17H17N3O4 — CID 108871937

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(NCCc1c[nH]c2ccccc12)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H17N3O4/c21-14-7-11(8-15(22)16(14)23)20-17(24)18-6-5-10-9-19-13-4-2-1-3-12(10)13/h1-4,7-9,19,21-23H,5-6H2,(H2,18,20,24)
InChIKeyULCTUIAYCFMZLH-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.65
Rot. Bonds4

About 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea

1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea (PubChem CID 108871937) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
PubChem CID108871937
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
SMILESO=C(NCCc1c[nH]c2ccccc12)Nc1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H17N3O4/c21-14-7-11(8-15(22)16(14)23)20-17(24)18-6-5-10-9-19-13-4-2-1-3-12(10)13/h1-4,7-9,19,21-23H,5-6H2,(H2,18,20,24)
InChIKeyULCTUIAYCFMZLH-UHFFFAOYSA-N
XLogP2.65
TPSA117.61 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.34
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dibromophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 155514959
1-(3,5-difluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 20757249
methyl N-[3-[2-(1H-indol-3-yl)ethylcarbamoylamino]phenyl]carbamate
CID 51118943
1-[2-(1H-indol-3-yl)ethyl]-3-(4-sulfamoylphenyl)urea
CID 24650587
1-(2-hydroxyethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 110894130
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
1-(4-ethoxy-3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 166188124
1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108885678
1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
ethyl 4-[2-(1H-indol-3-yl)ethylcarbamoylamino]benzoate
CID 3294700
1-(3-hydroxy-4-methylpentyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 111503815

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea (CID 108871937) is 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea is O=C(NCCc1c[nH]c2ccccc12)Nc1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
The InChIKey is ULCTUIAYCFMZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-14-7-11(8-15(22)16(14)23)20-17(24)18-6-5-10-9-19-13-4-2-1-3-12(10)13/h1-4,7-9,19,21-23H,5-6H2,(H2,18,20,24).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea?
1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea has a molecular weight of 327.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea is sourced from PubChem (CID 108871937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).