1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

C23H26FN5O — CID 111972228

IUPAC1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1c[nH]c2ccc(F)cc12)NCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H26FN5O/c1-25-23(26-11-10-17-14-27-20-9-8-18(24)13-19(17)20)28-15-22(30)29-12-4-6-16-5-2-3-7-21(16)29/h2-3,5,7-9,13-14,27H,4,6,10-12,15H2,1H3,(H2,25,26,28)
InChIKeyFGTPUZBGKFVXQD-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 111972228) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID111972228
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1c[nH]c2ccc(F)cc12)NCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H26FN5O/c1-25-23(26-11-10-17-14-27-20-9-8-18(24)13-19(17)20)28-15-22(30)29-12-4-6-16-5-2-3-7-21(16)29/h2-3,5,7-9,13-14,27H,4,6,10-12,15H2,1H3,(H2,25,26,28)
InChIKeyFGTPUZBGKFVXQD-UHFFFAOYSA-N
XLogP2.99
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.99
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-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972271
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972665
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111972419
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339533
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111972408
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876608
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111973498
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888933
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111972146
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111972722
2-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111972523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine (CID 111972228) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(\NCCc1c[nH]c2ccc(F)cc12)NCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is FGTPUZBGKFVXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-25-23(26-11-10-17-14-27-20-9-8-18(24)13-19(17)20)28-15-22(30)29-12-4-6-16-5-2-3-7-21(16)29/h2-3,5,7-9,13-14,27H,4,6,10-12,15H2,1H3,(H2,25,26,28).
What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine?
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 407.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111972228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).