3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C22H30IN5O3S — CID 111632257

IUPAC3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCS(=O)(=O)N1CCc2ccccc21.I
InChIInChI=1S/C22H29N5O3S.HI/c1-23-21(28)19-8-5-6-17(16-19)10-12-25-22(24-2)26-13-15-31(29,30)27-14-11-18-7-3-4-9-20(18)27;/h3-9,16H,10-15H2,1-2H3,(H,23,28)(H2,24,25,26);1H
InChIKeyYFTJRCNPSMJWFB-UHFFFAOYSA-N
MW571.49 g/mol
LogP1.76
Rot. Bonds8

About 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632257) has the molecular formula C22H30IN5O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632257
Molecular FormulaC22H30IN5O3S
Molecular Weight571.49 g/mol
Exact Mass571.11
IUPAC Name3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCS(=O)(=O)N1CCc2ccccc21.I
InChIInChI=1S/C22H29N5O3S.HI/c1-23-21(28)19-8-5-6-17(16-19)10-12-25-22(24-2)26-13-15-31(29,30)27-14-11-18-7-3-4-9-20(18)27;/h3-9,16H,10-15H2,1-2H3,(H,23,28)(H2,24,25,26);1H
InChIKeyYFTJRCNPSMJWFB-UHFFFAOYSA-N
XLogP1.76
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
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'}

Analyze 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214876
3-[2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634112
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methylguanidine
CID 111209434
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194033
N-methyl-3-[2-[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634288
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356670
N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
3-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632678
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609431
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632257) is 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCCS(=O)(=O)N1CCc2ccccc21.I.
What is the InChIKey of 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is YFTJRCNPSMJWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S.HI/c1-23-21(28)19-8-5-6-17(16-19)10-12-25-22(24-2)26-13-15-31(29,30)27-14-11-18-7-3-4-9-20(18)27;/h3-9,16H,10-15H2,1-2H3,(H,23,28)(H2,24,25,26);1H.
What are the key properties of 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 571.49 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).