2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine

C21H33N5O3 — CID 111975583

IUPAC2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1cc(OC)c2cc(CCC/N=C(\N)NCCCN3CCOCC3)[nH]c2c1
InChIInChI=1S/C21H33N5O3/c1-27-17-14-19-18(20(15-17)28-2)13-16(25-19)5-3-6-23-21(22)24-7-4-8-26-9-11-29-12-10-26/h13-15,25H,3-12H2,1-2H3,(H3,22,23,24)
InChIKeyMITJCGXBAFOKTJ-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.74
Rot. Bonds10

About 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111975583) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111975583
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCOc1cc(OC)c2cc(CCC/N=C(\N)NCCCN3CCOCC3)[nH]c2c1
InChIInChI=1S/C21H33N5O3/c1-27-17-14-19-18(20(15-17)28-2)13-16(25-19)5-3-6-23-21(22)24-7-4-8-26-9-11-29-12-10-26/h13-15,25H,3-12H2,1-2H3,(H3,22,23,24)
InChIKeyMITJCGXBAFOKTJ-UHFFFAOYSA-N
XLogP1.74
TPSA97.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111975538
1-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111975568
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 110032190
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110032189
ethyl 4-[[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111975528
1-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111036224
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111098935
2-[3-(4-hydroxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816056
tert-butyl 4-[N'-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111975546
4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111055700
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971855
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111975583) is 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine is COc1cc(OC)c2cc(CCC/N=C(\N)NCCCN3CCOCC3)[nH]c2c1.
What is the InChIKey of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is MITJCGXBAFOKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-27-17-14-19-18(20(15-17)28-2)13-16(25-19)5-3-6-23-21(22)24-7-4-8-26-9-11-29-12-10-26/h13-15,25H,3-12H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 403.53 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111975583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).