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

C19H22ClIN4O — CID 119129873

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1C(=O)Cc2ccccc21)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C19H21ClN4O.HI/c1-21-19(23-13-14-6-8-16(20)9-7-14)22-10-11-24-17-5-3-2-4-15(17)12-18(24)25;/h2-9H,10-13H2,1H3,(H2,21,22,23);1H
InChIKeyAXTNQIRXDDTWBG-UHFFFAOYSA-N
MW484.77 g/mol
LogP3.21
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 119129873) has the molecular formula C19H22ClIN4O and a molecular weight of 484.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID119129873
Molecular FormulaC19H22ClIN4O
Molecular Weight484.77 g/mol
Exact Mass484.05
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1C(=O)Cc2ccccc21)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C19H21ClN4O.HI/c1-21-19(23-13-14-6-8-16(20)9-7-14)22-10-11-24-17-5-3-2-4-15(17)12-18(24)25;/h2-9H,10-13H2,1H3,(H2,21,22,23);1H
InChIKeyAXTNQIRXDDTWBG-UHFFFAOYSA-N
XLogP3.21
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.77
LogP ≤ 53.21
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide
CID 119130536
2-methyl-1-[2-(2-oxo-3H-indol-1-yl)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 119116898
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559107
1-[(4-chlorophenyl)methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111559108
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
CID 119132086
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111131872
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394561
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828318
1-amino-N-[2-(2-oxo-3H-indol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 119745257
4-(furan-2-carbonyl)-N'-methyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 119130400
3,3-dimethyl-N-[2-(2-oxo-3H-indol-1-yl)ethyl]butanamide
CID 110730062
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772930

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide (CID 119129873) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCN1C(=O)Cc2ccccc21)NCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AXTNQIRXDDTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O.HI/c1-21-19(23-13-14-6-8-16(20)9-7-14)22-10-11-24-17-5-3-2-4-15(17)12-18(24)25;/h2-9H,10-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 484.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119129873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).