1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

C20H32IN5O — CID 110995758

IUPAC1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H31N5O.HI/c1-21-20(22-9-4-5-11-25-12-14-26-15-13-25)23-10-8-17-16-24-19-7-3-2-6-18(17)19;/h2-3,6-7,16,24H,4-5,8-15H2,1H3,(H2,21,22,23);1H
InChIKeyADAKTPPQVRVMOV-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.61
Rot. Bonds8

About 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 110995758) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID110995758
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H31N5O.HI/c1-21-20(22-9-4-5-11-25-12-14-26-15-13-25)23-10-8-17-16-24-19-7-3-2-6-18(17)19;/h2-3,6-7,16,24H,4-5,8-15H2,1H3,(H2,21,22,23);1H
InChIKeyADAKTPPQVRVMOV-UHFFFAOYSA-N
XLogP2.61
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111972569
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111972570
N'-[2-(1H-indol-3-yl)ethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 44902823
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110996346
1-[2-(1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108988276
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 110997332
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111092552
N-[2-(1H-indol-3-yl)ethyl]-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105921
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110997333
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111973628

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 110995758) is 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCOCC1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is ADAKTPPQVRVMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-21-20(22-9-4-5-11-25-12-14-26-15-13-25)23-10-8-17-16-24-19-7-3-2-6-18(17)19;/h2-3,6-7,16,24H,4-5,8-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110995758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).