1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine

C24H33N5OS — CID 111985639

IUPAC1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C24H33N5OS/c1-18-9-10-23(31-18)22(29-12-14-30-15-13-29)17-28-24(25-2)26-11-5-6-19-16-27-21-8-4-3-7-20(19)21/h3-4,7-10,16,22,27H,5-6,11-15,17H2,1-2H3,(H2,25,26,28)
InChIKeyXPJBPBHTFJCBOA-UHFFFAOYSA-N
MW439.63 g/mol
LogP3.71
Rot. Bonds8

About 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111985639) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111985639
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCC(c1ccc(C)s1)N1CCOCC1
InChIInChI=1S/C24H33N5OS/c1-18-9-10-23(31-18)22(29-12-14-30-15-13-29)17-28-24(25-2)26-11-5-6-19-16-27-21-8-4-3-7-20(19)21/h3-4,7-10,16,22,27H,5-6,11-15,17H2,1-2H3,(H2,25,26,28)
InChIKeyXPJBPBHTFJCBOA-UHFFFAOYSA-N
XLogP3.71
TPSA64.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.71
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-(1H-indol-3-yl)propyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111753330
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110997385
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine
CID 111966051
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110997162
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-pentylguanidine
CID 111966041
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110997333
1-(3-methoxypropyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965938
2-methyl-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111973612
1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965898
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 110997332
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
1-(2-methoxyethyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965889

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine (CID 111985639) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is C/N=C(/NCCCc1c[nH]c2ccccc12)NCC(c1ccc(C)s1)N1CCOCC1.
What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is XPJBPBHTFJCBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-18-9-10-23(31-18)22(29-12-14-30-15-13-29)17-28-24(25-2)26-11-5-6-19-16-27-21-8-4-3-7-20(19)21/h3-4,7-10,16,22,27H,5-6,11-15,17H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine?
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 439.63 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111985639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).