2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone

C16H22N2O2 — CID 71930780

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone
SMILESCCOc1cc(C(=O)N2CCC3CCCCC32)ccn1
InChIInChI=1S/C16H22N2O2/c1-2-20-15-11-13(7-9-17-15)16(19)18-10-8-12-5-3-4-6-14(12)18/h7,9,11-12,14H,2-6,8,10H2,1H3
InChIKeyMODJOYCZGOFGNM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.88
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone (PubChem CID 71930780) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone
PubChem CID71930780
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone
SMILESCCOc1cc(C(=O)N2CCC3CCCCC32)ccn1
InChIInChI=1S/C16H22N2O2/c1-2-20-15-11-13(7-9-17-15)16(19)18-10-8-12-5-3-4-6-14(12)18/h7,9,11-12,14H,2-6,8,10H2,1H3
InChIKeyMODJOYCZGOFGNM-UHFFFAOYSA-N
XLogP2.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone (CID 71930780) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone is CCOc1cc(C(=O)N2CCC3CCCCC32)ccn1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone?
The InChIKey is MODJOYCZGOFGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-20-15-11-13(7-9-17-15)16(19)18-10-8-12-5-3-4-6-14(12)18/h7,9,11-12,14H,2-6,8,10H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-ethoxy-4-pyridinyl)methanone is sourced from PubChem (CID 71930780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).