1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

C13H19NO — CID 90972018

IUPAC1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESc1cc(CN2CCC3CCCCC32)co1
InChIInChI=1S/C13H19NO/c1-2-4-13-12(3-1)5-7-14(13)9-11-6-8-15-10-11/h6,8,10,12-13H,1-5,7,9H2
InChIKeyDKTRWJMLQWYEIG-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.04
Rot. Bonds2

About 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 90972018) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID90972018
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESc1cc(CN2CCC3CCCCC32)co1
InChIInChI=1S/C13H19NO/c1-2-4-13-12(3-1)5-7-14(13)9-11-6-8-15-10-11/h6,8,10,12-13H,1-5,7,9H2
InChIKeyDKTRWJMLQWYEIG-UHFFFAOYSA-N
XLogP3.04
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 90972018) is 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is c1cc(CN2CCC3CCCCC32)co1.
What is the InChIKey of 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is DKTRWJMLQWYEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-4-13-12(3-1)5-7-14(13)9-11-6-8-15-10-11/h6,8,10,12-13H,1-5,7,9H2.
What are the key properties of 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 205.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 90972018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).