4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid

C13H18BrIN2OS — CID 153376848

IUPAC4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid
SMILESBrc1nccc2c1ccn2CC1CCO1.CC.SI
InChIInChI=1S/C11H11BrN2O.C2H6.HIS/c12-11-9-2-5-14(7-8-3-6-15-8)10(9)1-4-13-11;2*1-2/h1-2,4-5,8H,3,6-7H2;1-2H3;2H
InChIKeyZIZIJEKSRKJNDT-UHFFFAOYSA-N
MW457.18 g/mol
LogP4.88
Rot. Bonds2

About 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid

4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid (PubChem CID 153376848) has the molecular formula C13H18BrIN2OS and a molecular weight of 457.18 g/mol. Its IUPAC name is 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid.

Molecular Properties

Compound Name4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid
PubChem CID153376848
Molecular FormulaC13H18BrIN2OS
Molecular Weight457.18 g/mol
Exact Mass455.94
IUPAC Name4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid
SMILESBrc1nccc2c1ccn2CC1CCO1.CC.SI
InChIInChI=1S/C11H11BrN2O.C2H6.HIS/c12-11-9-2-5-14(7-8-3-6-15-8)10(9)1-4-13-11;2*1-2/h1-2,4-5,8H,3,6-7H2;1-2H3;2H
InChIKeyZIZIJEKSRKJNDT-UHFFFAOYSA-N
XLogP4.88
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.18
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethyl-3-pyridinyl)-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridin-4-amine
CID 146288620
4-bromo-1-(2-cyclopropylethyl)pyrrolo[3,2-c]pyridine
CID 146288174
2-(4-bromopyrrolo[3,2-c]pyridin-1-yl)-N-methylacetamide
CID 146283903
4-bromo-7-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 176942429
1-[(4-methylmorpholin-2-yl)methyl]indol-4-amine
CID 79172400
5-[(4-fluoroindol-1-yl)methyl]oxolane-2-carboxylic acid
CID 82792275
2-chloro-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 87111262
3-[(4-chloropyrrolo[3,2-c]pyridin-1-yl)methyl]-5-methyl-1,2-oxazole
CID 146288408
3-methyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine
CID 11843028
4-ethoxy-1-(oxan-4-ylmethyl)indole
CID 83174245
2-(3-bromophenyl)-1-(oxolan-2-ylmethyl)imidazole
CID 82562308
1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide
CID 107919424

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid?
The IUPAC name of 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid (CID 153376848) is 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid.
What is the SMILES notation for 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid?
The canonical SMILES for 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid is Brc1nccc2c1ccn2CC1CCO1.CC.SI.
What is the InChIKey of 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid?
The InChIKey is ZIZIJEKSRKJNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O.C2H6.HIS/c12-11-9-2-5-14(7-8-3-6-15-8)10(9)1-4-13-11;2*1-2/h1-2,4-5,8H,3,6-7H2;1-2H3;2H.
What are the key properties of 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid?
4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid has a molecular weight of 457.18 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxetan-2-ylmethyl)pyrrolo[3,2-c]pyridine;ethane;thiohypoiodous acid is sourced from PubChem (CID 153376848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).