4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole

C15H16N2O2 — CID 117394199

IUPAC4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole
SMILESCOc1ccc(C2(N=C=O)CCC2)c2ccn(C)c12
InChIInChI=1S/C15H16N2O2/c1-17-9-6-11-12(4-5-13(19-2)14(11)17)15(16-10-18)7-3-8-15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyNYCURVHQVSQKSM-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.90
Rot. Bonds3

About 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole

4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole (PubChem CID 117394199) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole.

Molecular Properties

Compound Name4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole
PubChem CID117394199
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole
SMILESCOc1ccc(C2(N=C=O)CCC2)c2ccn(C)c12
InChIInChI=1S/C15H16N2O2/c1-17-9-6-11-12(4-5-13(19-2)14(11)17)15(16-10-18)7-3-8-15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyNYCURVHQVSQKSM-UHFFFAOYSA-N
XLogP2.90
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
CID 117436166
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
CID 117431005
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381
2,4-difluoro-1-(1-isocyanatocyclobutyl)-3,5-dimethoxybenzene
CID 117425985
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole?
The IUPAC name of 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole (CID 117394199) is 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole.
What is the SMILES notation for 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole?
The canonical SMILES for 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole is COc1ccc(C2(N=C=O)CCC2)c2ccn(C)c12.
What is the InChIKey of 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole?
The InChIKey is NYCURVHQVSQKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-17-9-6-11-12(4-5-13(19-2)14(11)17)15(16-10-18)7-3-8-15/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole?
4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole has a molecular weight of 256.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclobutyl)-7-methoxy-1-methylindole is sourced from PubChem (CID 117394199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).