7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole

C12H9FN2O — CID 117307839

IUPAC7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole
SMILESO=C=NC1(c2ccc3cc[nH]c3c2F)CC1
InChIInChI=1S/C12H9FN2O/c13-10-9(12(4-5-12)15-7-16)2-1-8-3-6-14-11(8)10/h1-3,6,14H,4-5H2
InChIKeyWCWBREBOPCJTEZ-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.63
Rot. Bonds2

About 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole

7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole (PubChem CID 117307839) has the molecular formula C12H9FN2O and a molecular weight of 216.22 g/mol. Its IUPAC name is 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole.

Molecular Properties

Compound Name7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole
PubChem CID117307839
Molecular FormulaC12H9FN2O
Molecular Weight216.22 g/mol
Exact Mass216.07
IUPAC Name7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole
SMILESO=C=NC1(c2ccc3cc[nH]c3c2F)CC1
InChIInChI=1S/C12H9FN2O/c13-10-9(12(4-5-12)15-7-16)2-1-8-3-6-14-11(8)10/h1-3,6,14H,4-5H2
InChIKeyWCWBREBOPCJTEZ-UHFFFAOYSA-N
XLogP2.63
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.63
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
5-fluoro-6-(1-isocyanatocyclopentyl)-1H-indole
CID 117362425
2-[1-(7-fluoro-1H-indol-6-yl)cyclopropyl]acetic acid
CID 117337745
1-bromo-3-fluoro-4-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456757
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
2,3-difluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350111
5-fluoro-2-(1-isocyanatocyclopropyl)benzaldehyde
CID 117293124
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
ethane;7-fluoro-6-methyl-1H-indole
CID 144716067
3-fluoro-4-(1-isocyanatocyclopentyl)-2-methylsulfanylphenol
CID 117421634
4-fluoro-1-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 84779381

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole?
The IUPAC name of 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole (CID 117307839) is 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole.
What is the SMILES notation for 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole?
The canonical SMILES for 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole is O=C=NC1(c2ccc3cc[nH]c3c2F)CC1.
What is the InChIKey of 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole?
The InChIKey is WCWBREBOPCJTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O/c13-10-9(12(4-5-12)15-7-16)2-1-8-3-6-14-11(8)10/h1-3,6,14H,4-5H2.
What are the key properties of 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole?
7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole has a molecular weight of 216.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(1-isocyanatocyclopropyl)-1H-indole is sourced from PubChem (CID 117307839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).