1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C21H27IN4O3 — CID 111201391

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H26N4O3.HI/c1-22-21(23-13-15-8-9-18(27-2)19(12-15)28-3)24-14-20(26)25-11-10-16-6-4-5-7-17(16)25;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyPKRNJIUPRHRYJV-UHFFFAOYSA-N
MW510.38 g/mol
LogP2.58
Rot. Bonds6

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111201391) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111201391
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C21H26N4O3.HI/c1-22-21(23-13-15-8-9-18(27-2)19(12-15)28-3)24-14-20(26)25-11-10-16-6-4-5-7-17(16)25;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyPKRNJIUPRHRYJV-UHFFFAOYSA-N
XLogP2.58
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589110
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376786
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide
CID 110984294
1-(2,3-dihydroindol-1-yl)-2-[(3,4-dimethoxyphenyl)methylamino]ethanone
CID 109003066
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899575
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111846397
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183033
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111097809
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201778
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941750
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845224
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876608

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111201391) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(=O)N1CCc2ccccc21)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PKRNJIUPRHRYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-22-21(23-13-15-8-9-18(27-2)19(12-15)28-3)24-14-20(26)25-11-10-16-6-4-5-7-17(16)25;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111201391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).