1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C18H23IN4OS — CID 111940866

IUPAC1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C18H22N4OS.HI/c1-2-19-18(20-11-14-8-10-24-13-14)21-12-17(23)22-9-7-15-5-3-4-6-16(15)22;/h3-6,8,10,13H,2,7,9,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyXBVRUDCBLIAQQG-UHFFFAOYSA-N
MW470.38 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940866) has the molecular formula C18H23IN4OS and a molecular weight of 470.38 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940866
Molecular FormulaC18H23IN4OS
Molecular Weight470.38 g/mol
Exact Mass470.06
IUPAC Name1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC(=O)N1CCc2ccccc21.I
InChIInChI=1S/C18H22N4OS.HI/c1-2-19-18(20-11-14-8-10-24-13-14)21-12-17(23)22-9-7-15-5-3-4-6-16(15)22;/h3-6,8,10,13H,2,7,9,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyXBVRUDCBLIAQQG-UHFFFAOYSA-N
XLogP3.01
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394709
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857817
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183036
2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine
CID 111903037
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376490
2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929048
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374303
N'-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydroindole-1-carboximidamide
CID 110983456
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]propanamide
CID 47413298
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258434

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940866) is 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC(=O)N1CCc2ccccc21.I.
What is the InChIKey of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XBVRUDCBLIAQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.HI/c1-2-19-18(20-11-14-8-10-24-13-14)21-12-17(23)22-9-7-15-5-3-4-6-16(15)22;/h3-6,8,10,13H,2,7,9,11-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 470.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).