2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

C18H25IN4O — CID 136920425

IUPAC2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCCC(=O)N1CCc2ccccc21)NCC.I
InChIInChI=1S/C18H24N4O.HI/c1-3-12-20-18(19-4-2)21-13-7-10-17(23)22-14-11-15-8-5-6-9-16(15)22;/h1,5-6,8-9H,4,7,10-14H2,2H3,(H2,19,20,21);1H
InChIKeyUCSOPJCPFWRWDK-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.16
Rot. Bonds6

About 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide

2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136920425) has the molecular formula C18H25IN4O and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136920425
Molecular FormulaC18H25IN4O
Molecular Weight440.33 g/mol
Exact Mass440.11
IUPAC Name2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCCC(=O)N1CCc2ccccc21)NCC.I
InChIInChI=1S/C18H24N4O.HI/c1-3-12-20-18(19-4-2)21-13-7-10-17(23)22-14-11-15-8-5-6-9-16(15)22;/h1,5-6,8-9H,4,7,10-14H2,2H3,(H2,19,20,21);1H
InChIKeyUCSOPJCPFWRWDK-UHFFFAOYSA-N
XLogP2.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979318
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111560293
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine
CID 111811004
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136923819
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410242
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 111117837
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111560381
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110966467

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 136920425) is 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCCC(=O)N1CCc2ccccc21)NCC.I.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is UCSOPJCPFWRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.HI/c1-3-12-20-18(19-4-2)21-13-7-10-17(23)22-14-11-15-8-5-6-9-16(15)22;/h1,5-6,8-9H,4,7,10-14H2,2H3,(H2,19,20,21);1H.
What are the key properties of 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136920425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).