1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

C21H24N4 — CID 110997297

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC1Cc2ccccc21
InChIInChI=1S/C21H24N4/c1-22-21(25-14-17-12-15-6-2-3-7-18(15)17)23-11-10-16-13-24-20-9-5-4-8-19(16)20/h2-9,13,17,24H,10-12,14H2,1H3,(H2,22,23,25)
InChIKeyQSFKFWDGTYBBPB-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.22
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (PubChem CID 110997297) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
PubChem CID110997297
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccccc12)NCC1Cc2ccccc21
InChIInChI=1S/C21H24N4/c1-22-21(25-14-17-12-15-6-2-3-7-18(15)17)23-11-10-16-13-24-20-9-5-4-8-19(16)20/h2-9,13,17,24H,10-12,14H2,1H3,(H2,22,23,25)
InChIKeyQSFKFWDGTYBBPB-UHFFFAOYSA-N
XLogP3.22
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-(1H-indol-3-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110996658
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110995827
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 75535407
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111787771
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
1-(3-cyclopentyloxypropyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110996137
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110996781
1-(2-bromoprop-2-enyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119116749
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997234
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-butan-2-yl-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110944386

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine (CID 110997297) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1c[nH]c2ccccc12)NCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
The InChIKey is QSFKFWDGTYBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4/c1-22-21(25-14-17-12-15-6-2-3-7-18(15)17)23-11-10-16-13-24-20-9-5-4-8-19(16)20/h2-9,13,17,24H,10-12,14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine has a molecular weight of 332.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110997297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).