2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone

C17H27NO3 — CID 116549239

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESO=C(C1CCOC2(CCOC2)C1)C1CC2CCCCC2N1
InChIInChI=1S/C17H27NO3/c19-16(15-9-12-3-1-2-4-14(12)18-15)13-5-7-21-17(10-13)6-8-20-11-17/h12-15,18H,1-11H2
InChIKeyMHAADHOEEZQLJS-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.06
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone (PubChem CID 116549239) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone
PubChem CID116549239
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESO=C(C1CCOC2(CCOC2)C1)C1CC2CCCCC2N1
InChIInChI=1S/C17H27NO3/c19-16(15-9-12-3-1-2-4-14(12)18-15)13-5-7-21-17(10-13)6-8-20-11-17/h12-15,18H,1-11H2
InChIKeyMHAADHOEEZQLJS-UHFFFAOYSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone (CID 116549239) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone is O=C(C1CCOC2(CCOC2)C1)C1CC2CCCCC2N1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is MHAADHOEEZQLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c19-16(15-9-12-3-1-2-4-14(12)18-15)13-5-7-21-17(10-13)6-8-20-11-17/h12-15,18H,1-11H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 293.41 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(2,6-dioxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 116549239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).