2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide

C19H23IN4 — CID 111095491

IUPAC2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2c(C)[nH]c3ccccc23)cc1.I
InChIInChI=1S/C19H22N4.HI/c1-13-7-9-15(10-8-13)23-19(20)21-12-11-16-14(2)22-18-6-4-3-5-17(16)18;/h3-10,22H,11-12H2,1-2H3,(H3,20,21,23);1H
InChIKeyJBHYDLDKLHYHHM-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.37
Rot. Bonds4

About 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111095491) has the molecular formula C19H23IN4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111095491
Molecular FormulaC19H23IN4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Name2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2c(C)[nH]c3ccccc23)cc1.I
InChIInChI=1S/C19H22N4.HI/c1-13-7-9-15(10-8-13)23-19(20)21-12-11-16-14(2)22-18-6-4-3-5-17(16)18;/h3-10,22H,11-12H2,1-2H3,(H3,20,21,23);1H
InChIKeyJBHYDLDKLHYHHM-UHFFFAOYSA-N
XLogP4.37
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111095513
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111095471
2-[3-(1H-indol-3-yl)propyl]-1-(4-methylphenyl)guanidine
CID 111806458
1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111095528
N'-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111095535
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111095506
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
1-(4-methylphenyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806543
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
1-(4-methylphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069790
1-butan-2-yl-3-ethyl-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110944967

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111095491) is 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCc2c(C)[nH]c3ccccc23)cc1.I.
What is the InChIKey of 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is JBHYDLDKLHYHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4.HI/c1-13-7-9-15(10-8-13)23-19(20)21-12-11-16-14(2)22-18-6-4-3-5-17(16)18;/h3-10,22H,11-12H2,1-2H3,(H3,20,21,23);1H.
What are the key properties of 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 434.33 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111095491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).