1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C24H28F2N4O — CID 111887995

IUPAC1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C24H28F2N4O/c1-27-23(28-11-8-17-15-29-22-14-20(26)6-7-21(17)22)30-16-24(9-12-31-13-10-24)18-2-4-19(25)5-3-18/h2-7,14-15,29H,8-13,16H2,1H3,(H2,27,28,30)
InChIKeyVPHFQNKPPFMNJQ-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.90
Rot. Bonds6

About 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111887995) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111887995
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C24H28F2N4O/c1-27-23(28-11-8-17-15-29-22-14-20(26)6-7-21(17)22)30-16-24(9-12-31-13-10-24)18-2-4-19(25)5-3-18/h2-7,14-15,29H,8-13,16H2,1H3,(H2,27,28,30)
InChIKeyVPHFQNKPPFMNJQ-UHFFFAOYSA-N
XLogP3.90
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.90
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-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111887994
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111888124
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111888791
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995387
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162811
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111562206
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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374245
N-[2-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111887695
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111887995) is 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is VPHFQNKPPFMNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O/c1-27-23(28-11-8-17-15-29-22-14-20(26)6-7-21(17)22)30-16-24(9-12-31-13-10-24)18-2-4-19(25)5-3-18/h2-7,14-15,29H,8-13,16H2,1H3,(H2,27,28,30).
What are the key properties of 1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 426.51 g/mol, XLogP of 3.90, 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]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111887995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).