1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

C22H30N4O2S — CID 109420058

IUPAC1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCC(=O)N1CCc2ccccc21
InChIInChI=1S/C22H30N4O2S/c1-3-23-21(25-16-22(2,28)19-10-7-15-29-19)24-13-6-11-20(27)26-14-12-17-8-4-5-9-18(17)26/h4-5,7-10,15,28H,3,6,11-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyGBQJTMWHRMOPNQ-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.88
Rot. Bonds8

About 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine

1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109420058) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109420058
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCC(=O)N1CCc2ccccc21
InChIInChI=1S/C22H30N4O2S/c1-3-23-21(25-16-22(2,28)19-10-7-15-29-19)24-13-6-11-20(27)26-14-12-17-8-4-5-9-18(17)26/h4-5,7-10,15,28H,3,6,11-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyGBQJTMWHRMOPNQ-UHFFFAOYSA-N
XLogP2.88
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.88
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420313
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109420195
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-methylsulfonylpropyl)guanidine
CID 109419618
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410242
N-butan-2-yl-3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109419311
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111560293
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111560268

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109420058) is 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCC(=O)N1CCc2ccccc21.
What is the InChIKey of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is GBQJTMWHRMOPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-3-23-21(25-16-22(2,28)19-10-7-15-29-19)24-13-6-11-20(27)26-14-12-17-8-4-5-9-18(17)26/h4-5,7-10,15,28H,3,6,11-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine has a molecular weight of 414.58 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 109420058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).