1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C24H33IN8O — CID 110996572

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C24H32N8O.HI/c1-2-25-23(26-12-8-19-18-30-21-7-4-3-6-20(19)21)27-13-9-22(33)31-14-16-32(17-15-31)24-28-10-5-11-29-24;/h3-7,10-11,18,30H,2,8-9,12-17H2,1H3,(H2,25,26,27);1H
InChIKeyCXOKEFFOHYIDCP-UHFFFAOYSA-N
MW576.49 g/mol
LogP2.41
Rot. Bonds8

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110996572) has the molecular formula C24H33IN8O and a molecular weight of 576.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110996572
Molecular FormulaC24H33IN8O
Molecular Weight576.49 g/mol
Exact Mass576.18
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C24H32N8O.HI/c1-2-25-23(26-12-8-19-18-30-21-7-4-3-6-20(19)21)27-13-9-22(33)31-14-16-32(17-15-31)24-28-10-5-11-29-24;/h3-7,10-11,18,30H,2,8-9,12-17H2,1H3,(H2,25,26,27);1H
InChIKeyCXOKEFFOHYIDCP-UHFFFAOYSA-N
XLogP2.41
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110996097
N-[2-(1H-indol-3-yl)ethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205635
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111649150
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373333
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111826703
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135562
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110996346
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 110995873
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127020
3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110996264
N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595951

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 110996572) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ncccn2)CC1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is CXOKEFFOHYIDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O.HI/c1-2-25-23(26-12-8-19-18-30-21-7-4-3-6-20(19)21)27-13-9-22(33)31-14-16-32(17-15-31)24-28-10-5-11-29-24;/h3-7,10-11,18,30H,2,8-9,12-17H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 576.49 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110996572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).