1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C19H25ClIN5O — CID 111890294

IUPAC1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCc1c[nH]c2ccc(Cl)cc12.I
InChIInChI=1S/C19H24ClN5O.HI/c1-4-21-19(24-11-18-25-12(2)13(3)26-18)22-8-7-14-10-23-17-6-5-15(20)9-16(14)17;/h5-6,9-10,23H,4,7-8,11H2,1-3H3,(H2,21,22,24);1H
InChIKeyRSOOXMDKRCXCJK-UHFFFAOYSA-N
MW501.80 g/mol
LogP4.34
Rot. Bonds6

About 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111890294) has the molecular formula C19H25ClIN5O and a molecular weight of 501.80 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111890294
Molecular FormulaC19H25ClIN5O
Molecular Weight501.80 g/mol
Exact Mass501.08
IUPAC Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCCc1c[nH]c2ccc(Cl)cc12.I
InChIInChI=1S/C19H24ClN5O.HI/c1-4-21-19(24-11-18-25-12(2)13(3)26-18)22-8-7-14-10-23-17-6-5-15(20)9-16(14)17;/h5-6,9-10,23H,4,7-8,11H2,1-3H3,(H2,21,22,24);1H
InChIKeyRSOOXMDKRCXCJK-UHFFFAOYSA-N
XLogP4.34
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.80
LogP ≤ 54.34
H-Bond Donors ≤ 53
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-(5-chloro-1H-indol-3-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111890325
1-[3-(2,4-dichlorophenyl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111720456
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111780182
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111554982
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111612479
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,5-dimethylphenyl)ethyl]-3-ethylguanidine
CID 111649358
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 111782018
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine
CID 109429295
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111883355
N-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928557
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170254
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111890294) is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCc1c[nH]c2ccc(Cl)cc12.I.
What is the InChIKey of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is RSOOXMDKRCXCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O.HI/c1-4-21-19(24-11-18-25-12(2)13(3)26-18)22-8-7-14-10-23-17-6-5-15(20)9-16(14)17;/h5-6,9-10,23H,4,7-8,11H2,1-3H3,(H2,21,22,24);1H.
What are the key properties of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 501.80 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111890294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).