1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H31IN6 — CID 111783800

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCc1c[nH]c2c(C)cccc12.I
InChIInChI=1S/C21H30N6.HI/c1-15-7-5-8-19-18(14-25-20(15)19)9-11-24-21(22-4)23-10-6-12-27-17(3)13-16(2)26-27;/h5,7-8,13-14,25H,6,9-12H2,1-4H3,(H2,22,23,24);1H
InChIKeyBHHXUFSWMNFVSD-UHFFFAOYSA-N
MW494.43 g/mol
LogP3.71
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111783800) has the molecular formula C21H31IN6 and a molecular weight of 494.43 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111783800
Molecular FormulaC21H31IN6
Molecular Weight494.43 g/mol
Exact Mass494.17
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCc1c[nH]c2c(C)cccc12.I
InChIInChI=1S/C21H30N6.HI/c1-15-7-5-8-19-18(14-25-20(15)19)9-11-24-21(22-4)23-10-6-12-27-17(3)13-16(2)26-27;/h5,7-8,13-14,25H,6,9-12H2,1-4H3,(H2,22,23,24);1H
InChIKeyBHHXUFSWMNFVSD-UHFFFAOYSA-N
XLogP3.71
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753325
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111781710
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109407361
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111787128
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111785682
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111965653
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111782543
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780150
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111783800) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCCc1c[nH]c2c(C)cccc12.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BHHXUFSWMNFVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6.HI/c1-15-7-5-8-19-18(14-25-20(15)19)9-11-24-21(22-4)23-10-6-12-27-17(3)13-16(2)26-27;/h5,7-8,13-14,25H,6,9-12H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 494.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111783800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).