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

C23H28FN5 — CID 111888693

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28FN5/c1-25-23(26-11-9-18-15-27-22-13-19(24)7-8-21(18)22)28-14-17-10-12-29(16-17)20-5-3-2-4-6-20/h2-8,13,15,17,27H,9-12,14,16H2,1H3,(H2,25,26,28)
InChIKeySBMKPWHNZHQWCJ-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.54
Rot. Bonds6

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

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111888693) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111888693
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H28FN5/c1-25-23(26-11-9-18-15-27-22-13-19(24)7-8-21(18)22)28-14-17-10-12-29(16-17)20-5-3-2-4-6-20/h2-8,13,15,17,27H,9-12,14,16H2,1H3,(H2,25,26,28)
InChIKeySBMKPWHNZHQWCJ-UHFFFAOYSA-N
XLogP3.54
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111888599
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111972676
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111888170
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972392
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111134168
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111974400
1-(2,2-dicyclopropylethyl)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111691028
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374244
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111888124
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374245
2-cyclopentyl-N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111888905

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111888693) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is SBMKPWHNZHQWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-25-23(26-11-9-18-15-27-22-13-19(24)7-8-21(18)22)28-14-17-10-12-29(16-17)20-5-3-2-4-6-20/h2-8,13,15,17,27H,9-12,14,16H2,1H3,(H2,25,26,28).
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 393.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111888693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).