1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

C20H29N5S — CID 111531205

IUPAC1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(C)N2CCc3ccccc32)s1
InChIInChI=1S/C20H29N5S/c1-4-17-14-23-19(26-17)9-11-22-20(21-3)24-13-15(2)25-12-10-16-7-5-6-8-18(16)25/h5-8,14-15H,4,9-13H2,1-3H3,(H2,21,22,24)
InChIKeyHDCAUENMMAZNQO-UHFFFAOYSA-N
MW371.55 g/mol
LogP2.86
Rot. Bonds7

About 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine

1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (PubChem CID 111531205) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
PubChem CID111531205
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
SMILESCCc1cnc(CCN/C(=N\C)NCC(C)N2CCc3ccccc32)s1
InChIInChI=1S/C20H29N5S/c1-4-17-14-23-19(26-17)9-11-22-20(21-3)24-13-15(2)25-12-10-16-7-5-6-8-18(16)25/h5-8,14-15H,4,9-13H2,1-3H3,(H2,21,22,24)
InChIKeyHDCAUENMMAZNQO-UHFFFAOYSA-N
XLogP2.86
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192975
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 111495333
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904635
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111531583
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974361
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471898
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258856
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,3-dihydroindol-1-yl)propyl]-2-methylguanidine
CID 111391093
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111532441
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954203
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111531321
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine (CID 111531205) is 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is CCc1cnc(CCN/C(=N\C)NCC(C)N2CCc3ccccc32)s1.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
The InChIKey is HDCAUENMMAZNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-4-17-14-23-19(26-17)9-11-22-20(21-3)24-13-15(2)25-12-10-16-7-5-6-8-18(16)25/h5-8,14-15H,4,9-13H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine?
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine has a molecular weight of 371.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111531205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).