5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole

C14H13FN2O — CID 117362425

IUPAC5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole
SMILESO=C=NC1(c2cc3[nH]ccc3cc2F)CCCC1
InChIInChI=1S/C14H13FN2O/c15-12-7-10-3-6-16-13(10)8-11(12)14(17-9-18)4-1-2-5-14/h3,6-8,16H,1-2,4-5H2
InChIKeyIBAXUZDXGXGLNZ-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.41
Rot. Bonds2

About 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole

5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole (PubChem CID 117362425) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole.

Molecular Properties

Compound Name5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole
PubChem CID117362425
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole
SMILESO=C=NC1(c2cc3[nH]ccc3cc2F)CCCC1
InChIInChI=1S/C14H13FN2O/c15-12-7-10-3-6-16-13(10)8-11(12)14(17-9-18)4-1-2-5-14/h3,6-8,16H,1-2,4-5H2
InChIKeyIBAXUZDXGXGLNZ-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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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Related Compounds

4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole
CID 117362424
2-fluoro-1-(1-isocyanatocyclopentyl)-4-methylsulfanylbenzene
CID 117381431
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole
CID 117307839
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1-chloro-4-fluoro-5-(1-isocyanatocyclopentyl)-2-methoxybenzene
CID 117427228

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole?
The IUPAC name of 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole (CID 117362425) is 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole.
What is the SMILES notation for 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole?
The canonical SMILES for 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole is O=C=NC1(c2cc3[nH]ccc3cc2F)CCCC1.
What is the InChIKey of 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole?
The InChIKey is IBAXUZDXGXGLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c15-12-7-10-3-6-16-13(10)8-11(12)14(17-9-18)4-1-2-5-14/h3,6-8,16H,1-2,4-5H2.
What are the key properties of 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole?
5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole has a molecular weight of 244.27 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole is sourced from PubChem (CID 117362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).