5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole

C13H9F3N2O — CID 117419194

IUPAC5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole
SMILESO=C=NC1(c2ccc3[nH]c(C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C13H9F3N2O/c14-13(15,16)11-6-8-5-9(1-2-10(8)18-11)12(3-4-12)17-7-19/h1-2,5-6,18H,3-4H2
InChIKeyJNYRLLOMQVIMFR-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.51
Rot. Bonds2

About 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole

5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole (PubChem CID 117419194) has the molecular formula C13H9F3N2O and a molecular weight of 266.22 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole
PubChem CID117419194
Molecular FormulaC13H9F3N2O
Molecular Weight266.22 g/mol
Exact Mass266.07
IUPAC Name5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole
SMILESO=C=NC1(c2ccc3[nH]c(C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C13H9F3N2O/c14-13(15,16)11-6-8-5-9(1-2-10(8)18-11)12(3-4-12)17-7-19/h1-2,5-6,18H,3-4H2
InChIKeyJNYRLLOMQVIMFR-UHFFFAOYSA-N
XLogP3.51
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole?
The IUPAC name of 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole (CID 117419194) is 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole?
The canonical SMILES for 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole is O=C=NC1(c2ccc3[nH]c(C(F)(F)F)cc3c2)CC1.
What is the InChIKey of 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole?
The InChIKey is JNYRLLOMQVIMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O/c14-13(15,16)11-6-8-5-9(1-2-10(8)18-11)12(3-4-12)17-7-19/h1-2,5-6,18H,3-4H2.
What are the key properties of 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole?
5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole has a molecular weight of 266.22 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopropyl)-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 117419194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).