1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H25IN4 — CID 111095513

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1[nH]c2ccccc2c1CC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C21H24N4.HI/c1-14-18(19-7-2-3-8-20(19)24-14)11-12-23-21(22)25-17-10-9-15-5-4-6-16(15)13-17;/h2-3,7-10,13,24H,4-6,11-12H2,1H3,(H3,22,23,25);1H
InChIKeyHJNBLSXKXMUZIF-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.55
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111095513) has the molecular formula C21H25IN4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111095513
Molecular FormulaC21H25IN4
Molecular Weight460.36 g/mol
Exact Mass460.11
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1[nH]c2ccccc2c1CC/N=C(\N)Nc1ccc2c(c1)CCC2.I
InChIInChI=1S/C21H24N4.HI/c1-14-18(19-7-2-3-8-20(19)24-14)11-12-23-21(22)25-17-10-9-15-5-4-6-16(15)13-17;/h2-3,7-10,13,24H,4-6,11-12H2,1H3,(H3,22,23,25);1H
InChIKeyHJNBLSXKXMUZIF-UHFFFAOYSA-N
XLogP4.55
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.55
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

2-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095491
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CID 111087924
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111076340
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
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1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
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1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
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1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
N'-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111095535
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide
CID 119159418
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]guanidine
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111095513) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is Cc1[nH]c2ccccc2c1CC/N=C(\N)Nc1ccc2c(c1)CCC2.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is HJNBLSXKXMUZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4.HI/c1-14-18(19-7-2-3-8-20(19)24-14)11-12-23-21(22)25-17-10-9-15-5-4-6-16(15)13-17;/h2-3,7-10,13,24H,4-6,11-12H2,1H3,(H3,22,23,25);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111095513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).