1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea

C18H19N5O — CID 127036734

IUPAC1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea
SMILESC=CCn1cc(NC(=O)NCC)c2ncc(-c3cccnc3)cc21
InChIInChI=1S/C18H19N5O/c1-3-8-23-12-15(22-18(24)20-4-2)17-16(23)9-14(11-21-17)13-6-5-7-19-10-13/h3,5-7,9-12H,1,4,8H2,2H3,(H2,20,22,24)
InChIKeyDTOHWENSHFJQMX-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.43
Rot. Bonds5

About 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea

1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea (PubChem CID 127036734) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea
PubChem CID127036734
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea
SMILESC=CCn1cc(NC(=O)NCC)c2ncc(-c3cccnc3)cc21
InChIInChI=1S/C18H19N5O/c1-3-8-23-12-15(22-18(24)20-4-2)17-16(23)9-14(11-21-17)13-6-5-7-19-10-13/h3,5-7,9-12H,1,4,8H2,2H3,(H2,20,22,24)
InChIKeyDTOHWENSHFJQMX-UHFFFAOYSA-N
XLogP3.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea?
The IUPAC name of 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea (CID 127036734) is 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea?
The canonical SMILES for 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea is C=CCn1cc(NC(=O)NCC)c2ncc(-c3cccnc3)cc21.
What is the InChIKey of 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea?
The InChIKey is DTOHWENSHFJQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-3-8-23-12-15(22-18(24)20-4-2)17-16(23)9-14(11-21-17)13-6-5-7-19-10-13/h3,5-7,9-12H,1,4,8H2,2H3,(H2,20,22,24).
What are the key properties of 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea?
1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea has a molecular weight of 321.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea is sourced from PubChem (CID 127036734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).