N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide

C14H14IN3O3 — CID 118884497

IUPACN-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide
SMILESCN(C(=O)I)C(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIInChI=1S/C14H14IN3O3/c1-17(13(15)20)14(21)18-5-4-9-10-6-8(19)2-3-11(10)16-12(9)7-18/h2-3,6,16,19H,4-5,7H2,1H3
InChIKeyWWCDGKIFJAIBDY-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.84
Rot. Bonds

About N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide

N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide (PubChem CID 118884497) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide.

Molecular Properties

Compound NameN-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide
PubChem CID118884497
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC NameN-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide
SMILESCN(C(=O)I)C(=O)N1CCc2c([nH]c3ccc(O)cc23)C1
InChIInChI=1S/C14H14IN3O3/c1-17(13(15)20)14(21)18-5-4-9-10-6-8(19)2-3-11(10)16-12(9)7-18/h2-3,6,16,19H,4-5,7H2,1H3
InChIKeyWWCDGKIFJAIBDY-UHFFFAOYSA-N
XLogP2.84
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide?
The IUPAC name of N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide (CID 118884497) is N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide.
What is the SMILES notation for N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide?
The canonical SMILES for N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide is CN(C(=O)I)C(=O)N1CCc2c([nH]c3ccc(O)cc23)C1.
What is the InChIKey of N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide?
The InChIKey is WWCDGKIFJAIBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c1-17(13(15)20)14(21)18-5-4-9-10-6-8(19)2-3-11(10)16-12(9)7-18/h2-3,6,16,19H,4-5,7H2,1H3.
What are the key properties of N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide?
N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide has a molecular weight of 399.19 g/mol, XLogP of 2.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-N-methylcarbamoyl iodide is sourced from PubChem (CID 118884497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).