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

C21H27IN4O — CID 111811001

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCC(=O)N2CCc3ccccc32)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-15-12-16(2)14-18(13-15)24-21(22)23-10-5-8-20(26)25-11-9-17-6-3-4-7-19(17)25;/h3-4,6-7,12-14H,5,8-11H2,1-2H3,(H3,22,23,24);1H
InChIKeyKZINKOVBQIMZRV-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.02
Rot. Bonds5

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

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111811001) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111811001
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCC(=O)N2CCc3ccccc32)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-15-12-16(2)14-18(13-15)24-21(22)23-10-5-8-20(26)25-11-9-17-6-3-4-7-19(17)25;/h3-4,6-7,12-14H,5,8-11H2,1-2H3,(H3,22,23,24);1H
InChIKeyKZINKOVBQIMZRV-UHFFFAOYSA-N
XLogP4.02
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111079025
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111810993
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111810995
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111117837
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111097779
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
N'-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]thiomorpholine-4-carboximidamide
CID 111810992
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136920425
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
N-(3,5-dimethylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 2390455

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111811001) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCC(=O)N2CCc3ccccc32)c1.I.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is KZINKOVBQIMZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-15-12-16(2)14-18(13-15)24-21(22)23-10-5-8-20(26)25-11-9-17-6-3-4-7-19(17)25;/h3-4,6-7,12-14H,5,8-11H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111811001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).