3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole

C16H19F2NO — CID 106986227

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole
SMILESFC(F)Oc1ccc2c(c1)C(C1CC3CCC1C3)CN2
InChIInChI=1S/C16H19F2NO/c17-16(18)20-11-3-4-15-13(7-11)14(8-19-15)12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12,14,16,19H,1-2,5-6,8H2
InChIKeyXXEGWGLWZFUQFO-UHFFFAOYSA-N
MW279.33 g/mol
LogP4.23
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole

3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole (PubChem CID 106986227) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole
PubChem CID106986227
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole
SMILESFC(F)Oc1ccc2c(c1)C(C1CC3CCC1C3)CN2
InChIInChI=1S/C16H19F2NO/c17-16(18)20-11-3-4-15-13(7-11)14(8-19-15)12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12,14,16,19H,1-2,5-6,8H2
InChIKeyXXEGWGLWZFUQFO-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2,3-dihydro-1H-indole
CID 10701974
n,n-Dimethyl 2-(5-methoxy-2,3-dihydro-1h-indol-3-yl)ethylamine
CID 11806221
5-(Benzyloxy)-2,3-dihydro-1H-indole
CID 16794881
[3-[(5-Methoxy-2,3-dihydroindol-1-yl)methyl]phenyl]methanamine
CID 13324738
8-(Cyclopentylmethoxy)-5-methyl-6-(trifluoromethyl)-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indole
CID 21952600
5-Methoxy-2-methyl-2,3-dihydro-1H-indole
CID 10797090
5-methoxy-2,3-dihydro-1H-indole hydrochloride
CID 20035668
3,3-dimethyl-5-(trifluoromethoxy)-2,3-dihydro-1H-indole
CID 106701664
(4aR,9bS)-8-methoxy-2-methyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 6558591
N-[(5-methoxy-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]heptane]-2'-yl)methyl]acetamide
CID 137651399
4-[(1R,2S,10R,11R,12S)-5-(trifluoromethoxy)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]phenol
CID 168284986
4-[(1R,2S,10R,11R,12S)-5-(difluoromethoxy)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]phenol
CID 168290607

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole (CID 106986227) is 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole is FC(F)Oc1ccc2c(c1)C(C1CC3CCC1C3)CN2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole?
The InChIKey is XXEGWGLWZFUQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c17-16(18)20-11-3-4-15-13(7-11)14(8-19-15)12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12,14,16,19H,1-2,5-6,8H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole?
3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole has a molecular weight of 279.33 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-5-(difluoromethoxy)-2,3-dihydro-1H-indole is sourced from PubChem (CID 106986227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).