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

C22H28FIN6 — CID 111973457

IUPAC1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(N2CCCC2)nc1.I
InChIInChI=1S/C22H27FN6.HI/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);1H
InChIKeyCXJCHVPPJJKGTO-UHFFFAOYSA-N
MW522.41 g/mol
LogP3.83
Rot. Bonds6

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

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111973457) has the molecular formula C22H28FIN6 and a molecular weight of 522.41 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;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111973457
Molecular FormulaC22H28FIN6
Molecular Weight522.41 g/mol
Exact Mass522.14
IUPAC Name1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(N2CCCC2)nc1.I
InChIInChI=1S/C22H27FN6.HI/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);1H
InChIKeyCXJCHVPPJJKGTO-UHFFFAOYSA-N
XLogP3.83
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 53.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111973458
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-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111788208
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-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111973299
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]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111972823

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;hydroiodide?
The IUPAC name of 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111973457) is 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
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;hydroiodide?
The canonical SMILES for 1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1c[nH]c2ccc(F)cc12)NCc1ccc(N2CCCC2)nc1.I.
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;hydroiodide?
The InChIKey is CXJCHVPPJJKGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6.HI/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);1H.
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;hydroiodide?
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 522.41 g/mol, XLogP of 3.83, 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;hydroiodide is sourced from PubChem (CID 111973457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).