2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C22H31IN4O — CID 109396717

IUPAC2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c[nH]c2cccc(C)c12)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C22H30N4O.HI/c1-14-5-3-6-17-18(14)15(13-25-17)7-11-24-21(23-2)26-19-16-8-12-27-20(16)22(19)9-4-10-22;/h3,5-6,13,16,19-20,25H,4,7-12H2,1-2H3,(H2,23,24,26);1H
InChIKeySDLOKKDKIDJKFA-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.76
Rot. Bonds4

About 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109396717) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
PubChem CID109396717
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c[nH]c2cccc(C)c12)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C22H30N4O.HI/c1-14-5-3-6-17-18(14)15(13-25-17)7-11-24-21(23-2)26-19-16-8-12-27-20(16)22(19)9-4-10-22;/h3,5-6,13,16,19-20,25H,4,7-12H2,1-2H3,(H2,23,24,26);1H
InChIKeySDLOKKDKIDJKFA-UHFFFAOYSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.76
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide 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

2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396739
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109407305
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403825
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391511
2-methyl-1-pentyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391423
2-methyl-1-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404053
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642
N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide
CID 109404107

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109396717) is 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is C/N=C(\NCCc1c[nH]c2cccc(C)c12)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The InChIKey is SDLOKKDKIDJKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-14-5-3-6-17-18(14)15(13-25-17)7-11-24-21(23-2)26-19-16-8-12-27-20(16)22(19)9-4-10-22;/h3,5-6,13,16,19-20,25H,4,7-12H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109396717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).