2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine

C23H29FN4O2S — CID 111887827

IUPAC2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C23H29FN4O2S/c1-2-25-23(26-12-6-14-31(29,30)17-18-7-4-3-5-8-18)27-13-11-19-16-28-22-15-20(24)9-10-21(19)22/h3-5,7-10,15-16,28H,2,6,11-14,17H2,1H3,(H2,25,26,27)
InChIKeyZRRPLRXYWBQBBM-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.41
Rot. Bonds10

About 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine

2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111887827) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID111887827
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C23H29FN4O2S/c1-2-25-23(26-12-6-14-31(29,30)17-18-7-4-3-5-8-18)27-13-11-19-16-28-22-15-20(24)9-10-21(19)22/h3-5,7-10,15-16,28H,2,6,11-14,17H2,1H3,(H2,25,26,27)
InChIKeyZRRPLRXYWBQBBM-UHFFFAOYSA-N
XLogP3.41
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111974393
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111888214
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888575
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-methoxypentyl)guanidine
CID 111888613
2-(3-benzylsulfonylpropyl)-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882247
2-(4-ethoxybutyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111888617
3-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111888210
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111888987
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111888073
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246593
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine (CID 111887827) is 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is ZRRPLRXYWBQBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-2-25-23(26-12-6-14-31(29,30)17-18-7-4-3-5-8-18)27-13-11-19-16-28-22-15-20(24)9-10-21(19)22/h3-5,7-10,15-16,28H,2,6,11-14,17H2,1H3,(H2,25,26,27).
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine?
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 444.58 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111887827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).