1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea

C21H23N5O — CID 127034797

IUPAC1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea
SMILESCCNC(=O)Nc1cn(C2C=CCCC2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C21H23N5O/c1-2-23-21(27)25-18-14-26(17-8-4-3-5-9-17)19-11-16(13-24-20(18)19)15-7-6-10-22-12-15/h4,6-8,10-14,17H,2-3,5,9H2,1H3,(H2,23,25,27)
InChIKeyFUOXGNXVVQDOGU-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.52
Rot. Bonds4

About 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea

1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea (PubChem CID 127034797) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea
PubChem CID127034797
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea
SMILESCCNC(=O)Nc1cn(C2C=CCCC2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C21H23N5O/c1-2-23-21(27)25-18-14-26(17-8-4-3-5-9-17)19-11-16(13-24-20(18)19)15-7-6-10-22-12-15/h4,6-8,10-14,17H,2-3,5,9H2,1H3,(H2,23,25,27)
InChIKeyFUOXGNXVVQDOGU-UHFFFAOYSA-N
XLogP4.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea?
The IUPAC name of 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea (CID 127034797) is 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea.
What is the SMILES notation for 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea?
The canonical SMILES for 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea is CCNC(=O)Nc1cn(C2C=CCCC2)c2cc(-c3cccnc3)cnc12.
What is the InChIKey of 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea?
The InChIKey is FUOXGNXVVQDOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-2-23-21(27)25-18-14-26(17-8-4-3-5-9-17)19-11-16(13-24-20(18)19)15-7-6-10-22-12-15/h4,6-8,10-14,17H,2-3,5,9H2,1H3,(H2,23,25,27).
What are the key properties of 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea?
1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea has a molecular weight of 361.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea is sourced from PubChem (CID 127034797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).