1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C22H27FN6 — CID 111973458

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H27FN6/c1-24-22(25-9-8-17-15-26-20-6-5-18(23)12-19(17)20)28-14-16-4-7-21(27-13-16)29-10-2-3-11-29/h4-7,12-13,15,26H,2-3,8-11,14H2,1H3,(H2,24,25,28)
InChIKeyBWZKQDIRCGDBBL-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111973458) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111973458
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C22H27FN6/c1-24-22(25-9-8-17-15-26-20-6-5-18(23)12-19(17)20)28-14-16-4-7-21(27-13-16)29-10-2-3-11-29/h4-7,12-13,15,26H,2-3,8-11,14H2,1H3,(H2,24,25,28)
InChIKeyBWZKQDIRCGDBBL-UHFFFAOYSA-N
XLogP3.21
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.21
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'}

Analyze 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111973457
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111888952
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111788775
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972435
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111973456
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111973292
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111973300
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111972722
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972368
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111973458) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is BWZKQDIRCGDBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-24-22(25-9-8-17-15-26-20-6-5-18(23)12-19(17)20)28-14-16-4-7-21(27-13-16)29-10-2-3-11-29/h4-7,12-13,15,26H,2-3,8-11,14H2,1H3,(H2,24,25,28).
What are the key properties of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 394.50 g/mol, XLogP of 3.21, 6 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]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111973458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).