2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

C21H27IN4O3 — CID 111810995

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCC(=O)N2CCc3ccccc32)c1.I
InChIInChI=1S/C21H26N4O3.HI/c1-27-16-9-10-19(28-2)17(14-16)24-21(22)23-12-5-8-20(26)25-13-11-15-6-3-4-7-18(15)25;/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyVGOREUQXVHPLSK-UHFFFAOYSA-N
MW510.38 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111810995) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111810995
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCCC(=O)N2CCc3ccccc32)c1.I
InChIInChI=1S/C21H26N4O3.HI/c1-27-16-9-10-19(28-2)17(14-16)24-21(22)23-12-5-8-20(26)25-13-11-15-6-3-4-7-18(15)25;/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyVGOREUQXVHPLSK-UHFFFAOYSA-N
XLogP3.42
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111810993
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111810772
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111811001
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111117837
4-(2,3-dihydroindol-1-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 3901633
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
CID 111805716
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,5-dimethoxyanilino)ethanone
CID 54813893
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-(2,5-dimethoxyphenyl)urea
CID 46383430
1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (CID 111810995) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCCC(=O)N2CCc3ccccc32)c1.I.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is VGOREUQXVHPLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-27-16-9-10-19(28-2)17(14-16)24-21(22)23-12-5-8-20(26)25-13-11-15-6-3-4-7-18(15)25;/h3-4,6-7,9-10,14H,5,8,11-13H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111810995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).