1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C20H24IN5O2 — CID 110996502

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H23N5O2.HI/c1-2-21-20(24-13-15-7-9-17(10-8-15)25(26)27)22-12-11-16-14-23-19-6-4-3-5-18(16)19;/h3-10,14,23H,2,11-13H2,1H3,(H2,21,22,24);1H
InChIKeyKWZJUJQOYSNTED-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.99
Rot. Bonds7

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 110996502) has the molecular formula C20H24IN5O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID110996502
Molecular FormulaC20H24IN5O2
Molecular Weight493.35 g/mol
Exact Mass493.10
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccccc12.I
InChIInChI=1S/C20H23N5O2.HI/c1-2-21-20(24-13-15-7-9-17(10-8-15)25(26)27)22-12-11-16-14-23-19-6-4-3-5-18(16)19;/h3-10,14,23H,2,11-13H2,1H3,(H2,21,22,24);1H
InChIKeyKWZJUJQOYSNTED-UHFFFAOYSA-N
XLogP3.99
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.99
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111537418
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110996501
N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995213
4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110995217
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111791088
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995225
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111888055
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826716
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 110996502) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1c[nH]c2ccccc12.I.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is KWZJUJQOYSNTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.HI/c1-2-21-20(24-13-15-7-9-17(10-8-15)25(26)27)22-12-11-16-14-23-19-6-4-3-5-18(16)19;/h3-10,14,23H,2,11-13H2,1H3,(H2,21,22,24);1H.
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 493.35 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110996502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).