N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C21H33IN4O2S — CID 109488132

IUPACN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCc1cc2c(OC)cc(OC)cc2[nH]1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C21H32N4O2S.HI/c1-21(2)14-25(9-10-28-21)20(22-3)23-8-6-7-15-11-17-18(24-15)12-16(26-4)13-19(17)27-5;/h11-13,24H,6-10,14H2,1-5H3,(H,22,23);1H
InChIKeyKKWNRWHLYPHCSM-UHFFFAOYSA-N
MW532.49 g/mol
LogP4.14
Rot. Bonds6

About N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488132) has the molecular formula C21H33IN4O2S and a molecular weight of 532.49 g/mol. Its IUPAC name is N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488132
Molecular FormulaC21H33IN4O2S
Molecular Weight532.49 g/mol
Exact Mass532.14
IUPAC NameN-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCCCc1cc2c(OC)cc(OC)cc2[nH]1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C21H32N4O2S.HI/c1-21(2)14-25(9-10-28-21)20(22-3)23-8-6-7-15-11-17-18(24-15)12-16(26-4)13-19(17)27-5;/h11-13,24H,6-10,14H2,1-5H3,(H,22,23);1H
InChIKeyKKWNRWHLYPHCSM-UHFFFAOYSA-N
XLogP4.14
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.14
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

1-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2,3-dimethylguanidine;hydroiodide
CID 111975103
1-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2,3-dimethylguanidine
CID 111975104
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N-[2-(1H-indol-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487723
N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N-[3-(4-hydroxyphenyl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488806
N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489551
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488624
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487472
N-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 109489085

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109488132) is N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(/NCCCc1cc2c(OC)cc(OC)cc2[nH]1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KKWNRWHLYPHCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S.HI/c1-21(2)14-25(9-10-28-21)20(22-3)23-8-6-7-15-11-17-18(24-15)12-16(26-4)13-19(17)27-5;/h11-13,24H,6-10,14H2,1-5H3,(H,22,23);1H.
What are the key properties of N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 532.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).