1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

C22H35FN6 — CID 111889137

IUPAC1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H35FN6/c1-4-24-22(27-14-17(2)16-29-11-9-28(3)10-12-29)25-8-7-18-15-26-21-13-19(23)5-6-20(18)21/h5-6,13,15,17,26H,4,7-12,14,16H2,1-3H3,(H2,24,25,27)
InChIKeyOZLXMSMHLDLKJQ-UHFFFAOYSA-N
MW402.56 g/mol
LogP2.29
Rot. Bonds8

About 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine

1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111889137) has the molecular formula C22H35FN6 and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111889137
Molecular FormulaC22H35FN6
Molecular Weight402.56 g/mol
Exact Mass402.29
IUPAC Name1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)CN1CCN(C)CC1)NCCc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C22H35FN6/c1-4-24-22(27-14-17(2)16-29-11-9-28(3)10-12-29)25-8-7-18-15-26-21-13-19(23)5-6-20(18)21/h5-6,13,15,17,26H,4,7-12,14,16H2,1-3H3,(H2,24,25,27)
InChIKeyOZLXMSMHLDLKJQ-UHFFFAOYSA-N
XLogP2.29
TPSA58.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 110997195
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111887860
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888842
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972581
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111883291
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111888114
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972180
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-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655675
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111888214
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246592

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111889137) is 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)CN1CCN(C)CC1)NCCc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is OZLXMSMHLDLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN6/c1-4-24-22(27-14-17(2)16-29-11-9-28(3)10-12-29)25-8-7-18-15-26-21-13-19(23)5-6-20(18)21/h5-6,13,15,17,26H,4,7-12,14,16H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine?
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 402.56 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111889137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).