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

C14H13FN2O — CID 117362424

IUPAC4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole
SMILESO=C=NC1(c2ccc3[nH]ccc3c2F)CCCC1
InChIInChI=1S/C14H13FN2O/c15-13-10-5-8-16-12(10)4-3-11(13)14(17-9-18)6-1-2-7-14/h3-5,8,16H,1-2,6-7H2
InChIKeyAHNOLRVTWBXSMN-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.41
Rot. Bonds2

About 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole

4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole (PubChem CID 117362424) has the molecular formula C14H13FN2O and a molecular weight of 244.27 g/mol. Its IUPAC name is 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole.

Molecular Properties

Compound Name4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole
PubChem CID117362424
Molecular FormulaC14H13FN2O
Molecular Weight244.27 g/mol
Exact Mass244.10
IUPAC Name4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole
SMILESO=C=NC1(c2ccc3[nH]ccc3c2F)CCCC1
InChIInChI=1S/C14H13FN2O/c15-13-10-5-8-16-12(10)4-3-11(13)14(17-9-18)6-1-2-7-14/h3-5,8,16H,1-2,6-7H2
InChIKeyAHNOLRVTWBXSMN-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole?
The IUPAC name of 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole (CID 117362424) is 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole.
What is the SMILES notation for 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole?
The canonical SMILES for 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole is O=C=NC1(c2ccc3[nH]ccc3c2F)CCCC1.
What is the InChIKey of 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole?
The InChIKey is AHNOLRVTWBXSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O/c15-13-10-5-8-16-12(10)4-3-11(13)14(17-9-18)6-1-2-7-14/h3-5,8,16H,1-2,6-7H2.
What are the key properties of 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole?
4-fluoro-5-(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 4-fluoro-5-(1-isocyanatocyclopentyl)-1H-indole is sourced from PubChem (CID 117362424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).