2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine

C17H17N5 — CID 176548552

IUPAC2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine
SMILESN#CN/C(N)=N/c1ccc2c(c1)CCN2Cc1ccccc1
InChIInChI=1S/C17H17N5/c18-12-20-17(19)21-15-6-7-16-14(10-15)8-9-22(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H3,19,20,21)
InChIKeyVECKCDWDJKMBEQ-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.27
Rot. Bonds3

About 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine

2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine (PubChem CID 176548552) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine.

Molecular Properties

Compound Name2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine
PubChem CID176548552
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine
SMILESN#CN/C(N)=N/c1ccc2c(c1)CCN2Cc1ccccc1
InChIInChI=1S/C17H17N5/c18-12-20-17(19)21-15-6-7-16-14(10-15)8-9-22(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H3,19,20,21)
InChIKeyVECKCDWDJKMBEQ-UHFFFAOYSA-N
XLogP2.27
TPSA77.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine?
The IUPAC name of 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine (CID 176548552) is 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine.
What is the SMILES notation for 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine?
The canonical SMILES for 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine is N#CN/C(N)=N/c1ccc2c(c1)CCN2Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine?
The InChIKey is VECKCDWDJKMBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c18-12-20-17(19)21-15-6-7-16-14(10-15)8-9-22(16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H3,19,20,21).
What are the key properties of 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine?
2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine has a molecular weight of 291.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,3-dihydroindol-5-yl)-1-cyanoguanidine is sourced from PubChem (CID 176548552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).