5-tert-butyl-3-isocyanato-1-methylindole

C14H16N2O — CID 84625463

IUPAC5-tert-butyl-3-isocyanato-1-methylindole
SMILESCn1cc(N=C=O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H16N2O/c1-14(2,3)10-5-6-13-11(7-10)12(15-9-17)8-16(13)4/h5-8H,1-4H3
InChIKeyKODCALANPHISQG-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.44
Rot. Bonds1

About 5-tert-butyl-3-isocyanato-1-methylindole

5-tert-butyl-3-isocyanato-1-methylindole (PubChem CID 84625463) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-tert-butyl-3-isocyanato-1-methylindole.

Molecular Properties

Compound Name5-tert-butyl-3-isocyanato-1-methylindole
PubChem CID84625463
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name5-tert-butyl-3-isocyanato-1-methylindole
SMILESCn1cc(N=C=O)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C14H16N2O/c1-14(2,3)10-5-6-13-11(7-10)12(15-9-17)8-16(13)4/h5-8H,1-4H3
InChIKeyKODCALANPHISQG-UHFFFAOYSA-N
XLogP3.44
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.44
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 5-tert-butyl-3-isocyanato-1-methylindole?
The IUPAC name of 5-tert-butyl-3-isocyanato-1-methylindole (CID 84625463) is 5-tert-butyl-3-isocyanato-1-methylindole.
What is the SMILES notation for 5-tert-butyl-3-isocyanato-1-methylindole?
The canonical SMILES for 5-tert-butyl-3-isocyanato-1-methylindole is Cn1cc(N=C=O)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 5-tert-butyl-3-isocyanato-1-methylindole?
The InChIKey is KODCALANPHISQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)10-5-6-13-11(7-10)12(15-9-17)8-16(13)4/h5-8H,1-4H3.
What are the key properties of 5-tert-butyl-3-isocyanato-1-methylindole?
5-tert-butyl-3-isocyanato-1-methylindole has a molecular weight of 228.29 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-isocyanato-1-methylindole is sourced from PubChem (CID 84625463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).