5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole

C14H14N2O — CID 117325593

IUPAC5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole
SMILESCc1c[nH]c2ccc(C3(N=C=O)CCC3)cc12
InChIInChI=1S/C14H14N2O/c1-10-8-15-13-4-3-11(7-12(10)13)14(16-9-17)5-2-6-14/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyIYKHOTGONPOMMM-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.19
Rot. Bonds2

About 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole

5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole (PubChem CID 117325593) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole.

Molecular Properties

Compound Name5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole
PubChem CID117325593
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole
SMILESCc1c[nH]c2ccc(C3(N=C=O)CCC3)cc12
InChIInChI=1S/C14H14N2O/c1-10-8-15-13-4-3-11(7-12(10)13)14(16-9-17)5-2-6-14/h3-4,7-8,15H,2,5-6H2,1H3
InChIKeyIYKHOTGONPOMMM-UHFFFAOYSA-N
XLogP3.19
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.19
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

5-(1-isocyanatocyclobutyl)-3-methyl-2H-indazole
CID 117326958
3-(1-isocyanatocyclopentyl)-9H-carbazole
CID 117442654
1-(3-methyl-1H-indol-5-yl)cyclohexane-1-carboxylic acid
CID 117396793
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
4-(1-isocyanatocyclobutyl)-2-methyl-1-propan-2-yloxybenzene
CID 117365393
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
5-(1-isocyanatocyclobutyl)-2H-benzotriazole
CID 117305322
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
2-amino-4-(1-isocyanatocyclobutyl)phenol
CID 117113035
6-(1-isocyanatocyclobutyl)-2-methyl-1,3-benzothiazole
CID 117362820

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole?
The IUPAC name of 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole (CID 117325593) is 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole.
What is the SMILES notation for 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole?
The canonical SMILES for 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole is Cc1c[nH]c2ccc(C3(N=C=O)CCC3)cc12.
What is the InChIKey of 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole?
The InChIKey is IYKHOTGONPOMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10-8-15-13-4-3-11(7-12(10)13)14(16-9-17)5-2-6-14/h3-4,7-8,15H,2,5-6H2,1H3.
What are the key properties of 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole?
5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole has a molecular weight of 226.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclobutyl)-3-methyl-1H-indole is sourced from PubChem (CID 117325593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).