7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole

C14H13FN2O — CID 117362429

IUPAC7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole
SMILESCc1[nH]c2c(F)cc(C3(N=C=O)CC3)cc2c1C
InChIInChI=1S/C14H13FN2O/c1-8-9(2)17-13-11(8)5-10(6-12(13)15)14(3-4-14)16-7-18/h5-6,17H,3-4H2,1-2H3
InChIKeyWAQIJIJSFBRKSO-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.25
Rot. Bonds2

About 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole

7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole (PubChem CID 117362429) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole.

Molecular Properties

Compound Name7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole
PubChem CID117362429
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole
SMILESCc1[nH]c2c(F)cc(C3(N=C=O)CC3)cc2c1C
InChIInChI=1S/C14H13FN2O/c1-8-9(2)17-13-11(8)5-10(6-12(13)15)14(3-4-14)16-7-18/h5-6,17H,3-4H2,1-2H3
InChIKeyWAQIJIJSFBRKSO-UHFFFAOYSA-N
XLogP3.25
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole?
The IUPAC name of 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole (CID 117362429) is 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole.
What is the SMILES notation for 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole?
The canonical SMILES for 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole is Cc1[nH]c2c(F)cc(C3(N=C=O)CC3)cc2c1C.
What is the InChIKey of 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole?
The InChIKey is WAQIJIJSFBRKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c1-8-9(2)17-13-11(8)5-10(6-12(13)15)14(3-4-14)16-7-18/h5-6,17H,3-4H2,1-2H3.
What are the key properties of 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole?
7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole has a molecular weight of 244.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole is sourced from PubChem (CID 117362429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).