2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide

C14H14BrCl2N3O5 — CID 46877315

IUPAC2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
SMILESN/C(=N\O)c1c(Br)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H14BrCl2N3O5/c15-12-9(13(18)19-24)4-1-5(16)6(17)2-7(4)20(12)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14?/m1/s1
InChIKeyAAUUDUZZDIQFPS-OYBGHCQBSA-N
MW455.09 g/mol
LogP1.42
Rot. Bonds3

About 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide

2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide (PubChem CID 46877315) has the molecular formula C14H14BrCl2N3O5 and a molecular weight of 455.09 g/mol. Its IUPAC name is 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide.

Molecular Properties

Compound Name2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
PubChem CID46877315
Molecular FormulaC14H14BrCl2N3O5
Molecular Weight455.09 g/mol
Exact Mass452.95
IUPAC Name2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide
SMILESN/C(=N\O)c1c(Br)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12
InChIInChI=1S/C14H14BrCl2N3O5/c15-12-9(13(18)19-24)4-1-5(16)6(17)2-7(4)20(12)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14?/m1/s1
InChIKeyAAUUDUZZDIQFPS-OYBGHCQBSA-N
XLogP1.42
TPSA133.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.09
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide 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 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
The IUPAC name of 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide (CID 46877315) is 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide.
What is the SMILES notation for 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
The canonical SMILES for 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide is N/C(=N\O)c1c(Br)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12.
What is the InChIKey of 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
The InChIKey is AAUUDUZZDIQFPS-OYBGHCQBSA-N. The full InChI is InChI=1S/C14H14BrCl2N3O5/c15-12-9(13(18)19-24)4-1-5(16)6(17)2-7(4)20(12)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14?/m1/s1.
What are the key properties of 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide?
2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide has a molecular weight of 455.09 g/mol, XLogP of 1.42, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6-dichloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N'-hydroxyindole-3-carboximidamide is sourced from PubChem (CID 46877315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).