4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole

C15H18N2O — CID 117358069

IUPAC4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
SMILESCN1CCc2c1cccc2C1(N=C=O)CCCC1
InChIInChI=1S/C15H18N2O/c1-17-10-7-12-13(5-4-6-14(12)17)15(16-11-18)8-2-3-9-15/h4-6H,2-3,7-10H2,1H3
InChIKeySMZLGSKPQAHTOC-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.78
Rot. Bonds2

About 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole

4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole (PubChem CID 117358069) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
PubChem CID117358069
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole
SMILESCN1CCc2c1cccc2C1(N=C=O)CCCC1
InChIInChI=1S/C15H18N2O/c1-17-10-7-12-13(5-4-6-14(12)17)15(16-11-18)8-2-3-9-15/h4-6H,2-3,7-10H2,1H3
InChIKeySMZLGSKPQAHTOC-UHFFFAOYSA-N
XLogP2.78
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole?
The IUPAC name of 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole (CID 117358069) is 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole.
What is the SMILES notation for 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole?
The canonical SMILES for 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole is CN1CCc2c1cccc2C1(N=C=O)CCCC1.
What is the InChIKey of 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole?
The InChIKey is SMZLGSKPQAHTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-17-10-7-12-13(5-4-6-14(12)17)15(16-11-18)8-2-3-9-15/h4-6H,2-3,7-10H2,1H3.
What are the key properties of 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole?
4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole has a molecular weight of 242.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopentyl)-1-methyl-2,3-dihydroindole is sourced from PubChem (CID 117358069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).