1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

C24H30FN5O — CID 111972676

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(c2ccccc2OC)C1
InChIInChI=1S/C24H30FN5O/c1-26-24(27-11-9-18-15-28-21-8-7-19(25)13-20(18)21)29-14-17-10-12-30(16-17)22-5-3-4-6-23(22)31-2/h3-8,13,15,17,28H,9-12,14,16H2,1-2H3,(H2,26,27,29)
InChIKeyAIFKQQIKJVMKJS-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (PubChem CID 111972676) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
PubChem CID111972676
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(c2ccccc2OC)C1
InChIInChI=1S/C24H30FN5O/c1-26-24(27-11-9-18-15-28-21-8-7-19(25)13-20(18)21)29-14-17-10-12-30(16-17)22-5-3-4-6-23(22)31-2/h3-8,13,15,17,28H,9-12,14,16H2,1-2H3,(H2,26,27,29)
InChIKeyAIFKQQIKJVMKJS-UHFFFAOYSA-N
XLogP3.55
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.55
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-[2-(2-methoxyphenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111340182
1-[2-(2-fluorophenyl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111362446
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972392
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111888693
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111788155
tert-butyl 4-[[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111972126
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111973523
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191233
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine (CID 111972676) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCC1CCN(c2ccccc2OC)C1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
The InChIKey is AIFKQQIKJVMKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-26-24(27-11-9-18-15-28-21-8-7-19(25)13-20(18)21)29-14-17-10-12-30(16-17)22-5-3-4-6-23(22)31-2/h3-8,13,15,17,28H,9-12,14,16H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine has a molecular weight of 423.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111972676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).