3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole

C13H11BrN2O — CID 117470233

IUPAC3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole
SMILESO=C=NC1(c2cccc3[nH]cc(Br)c23)CCC1
InChIInChI=1S/C13H11BrN2O/c14-10-7-15-11-4-1-3-9(12(10)11)13(16-8-17)5-2-6-13/h1,3-4,7,15H,2,5-6H2
InChIKeyFQKZMERMCPXHKV-UHFFFAOYSA-N
MW291.15 g/mol
LogP3.65
Rot. Bonds2

About 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole

3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole (PubChem CID 117470233) has the molecular formula C13H11BrN2O and a molecular weight of 291.15 g/mol. Its IUPAC name is 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole.

Molecular Properties

Compound Name3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole
PubChem CID117470233
Molecular FormulaC13H11BrN2O
Molecular Weight291.15 g/mol
Exact Mass290.01
IUPAC Name3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole
SMILESO=C=NC1(c2cccc3[nH]cc(Br)c23)CCC1
InChIInChI=1S/C13H11BrN2O/c14-10-7-15-11-4-1-3-9(12(10)11)13(16-8-17)5-2-6-13/h1,3-4,7,15H,2,5-6H2
InChIKeyFQKZMERMCPXHKV-UHFFFAOYSA-N
XLogP3.65
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-1H-indol-4-yl)cyclobutan-1-amine
CID 117416509
1-bromo-2,3-difluoro-4-(1-isocyanatocyclobutyl)benzene
CID 117464584
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
1-bromo-2-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117449446
7-(1-isocyanatocyclobutyl)-1-methyl-3H-indol-2-one
CID 117357677
5-(1-isocyanatocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 117399155
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
1-bromo-2-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117449466
3-bromo-4-(1-isocyanatocyclopentyl)phenol
CID 117452968
5-bromo-2-(1-isocyanatocyclobutyl)phenol
CID 117423678

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole?
The IUPAC name of 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole (CID 117470233) is 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole.
What is the SMILES notation for 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole?
The canonical SMILES for 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole is O=C=NC1(c2cccc3[nH]cc(Br)c23)CCC1.
What is the InChIKey of 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole?
The InChIKey is FQKZMERMCPXHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O/c14-10-7-15-11-4-1-3-9(12(10)11)13(16-8-17)5-2-6-13/h1,3-4,7,15H,2,5-6H2.
What are the key properties of 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole?
3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole has a molecular weight of 291.15 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-isocyanatocyclobutyl)-1H-indole is sourced from PubChem (CID 117470233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).