1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone

C15H16N2O2 — CID 117394206

IUPAC1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2c1cccc2C1(N=C=O)CCC1
InChIInChI=1S/C15H16N2O2/c1-11(19)17-9-6-12-13(4-2-5-14(12)17)15(16-10-18)7-3-8-15/h2,4-5H,3,6-9H2,1H3
InChIKeyXXOICCYHTATDMV-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.31
Rot. Bonds2

About 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone

1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 117394206) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID117394206
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2c1cccc2C1(N=C=O)CCC1
InChIInChI=1S/C15H16N2O2/c1-11(19)17-9-6-12-13(4-2-5-14(12)17)15(16-10-18)7-3-8-15/h2,4-5H,3,6-9H2,1H3
InChIKeyXXOICCYHTATDMV-UHFFFAOYSA-N
XLogP2.31
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
CID 117358069
1-[4-(1-aminocyclopentyl)-2,3-dihydroindol-1-yl]ethanone
CID 117362996
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
1-(4-hydroxy-2,3-dihydroindol-1-yl)ethanone
CID 19598465
1-acetyl-2,3-dihydroindole-4-carbonitrile
CID 82655574
N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
CID 117404811
1-(4-amino-2,3-dihydroindol-1-yl)ethanone
CID 13236630
2-[2-(1-isocyanatocyclobutyl)phenyl]triazole
CID 117353108
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
1-[4-[(1-aminocyclopropyl)methyl]-2,3-dihydroindol-1-yl]ethanone
CID 117332900
1-[2-(1-isocyanatocyclobutyl)phenyl]triazole
CID 117353109
1-[2-(1-isocyanatocyclobutyl)phenyl]imidazolidin-2-one
CID 117396325

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone (CID 117394206) is 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2c1cccc2C1(N=C=O)CCC1.
What is the InChIKey of 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is XXOICCYHTATDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(19)17-9-6-12-13(4-2-5-14(12)17)15(16-10-18)7-3-8-15/h2,4-5H,3,6-9H2,1H3.
What are the key properties of 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone?
1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 256.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-isocyanatocyclobutyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 117394206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).