1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C23H32IN5 — CID 110997034

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccc(N(C)C)cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C23H31N5.HI/c1-24-23(25-15-6-7-18-10-12-20(13-11-18)28(2)3)26-16-14-19-17-27-22-9-5-4-8-21(19)22;/h4-5,8-13,17,27H,6-7,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyCKKWRBDFFCOEBC-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.19
Rot. Bonds8

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110997034) has the molecular formula C23H32IN5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110997034
Molecular FormulaC23H32IN5
Molecular Weight505.45 g/mol
Exact Mass505.17
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccc(N(C)C)cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C23H31N5.HI/c1-24-23(25-15-6-7-18-10-12-20(13-11-18)28(2)3)26-16-14-19-17-27-22-9-5-4-8-21(19)22;/h4-5,8-13,17,27H,6-7,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyCKKWRBDFFCOEBC-UHFFFAOYSA-N
XLogP4.19
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111968196
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110997312
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[2-(1H-indol-3-yl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110996726
1-[2-(diethylamino)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996298
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-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110996723
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 110996281

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110997034) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCc1ccc(N(C)C)cc1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is CKKWRBDFFCOEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5.HI/c1-24-23(25-15-6-7-18-10-12-20(13-11-18)28(2)3)26-16-14-19-17-27-22-9-5-4-8-21(19)22;/h4-5,8-13,17,27H,6-7,14-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110997034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).