6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

C25H23NO3 — CID 142459812

IUPAC6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CCC5)cccc32)ccc1C=O
InChIInChI=1S/C25H23NO3/c1-28-25-17(15-27)11-14-24(26-25)29-23-13-12-21-20(9-4-10-22(21)23)19-8-3-6-16-5-2-7-18(16)19/h3-4,6,8-11,14-15,23H,2,5,7,12-13H2,1H3/t23-/m0/s1
InChIKeyLSNJTKIIMXTMRF-QHCPKHFHSA-N
MW385.46 g/mol
LogP5.12
Rot. Bonds5

About 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 142459812) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID142459812
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc5c4CCC5)cccc32)ccc1C=O
InChIInChI=1S/C25H23NO3/c1-28-25-17(15-27)11-14-24(26-25)29-23-13-12-21-20(9-4-10-22(21)23)19-8-3-6-16-5-2-7-18(16)19/h3-4,6,8-11,14-15,23H,2,5,7,12-13H2,1H3/t23-/m0/s1
InChIKeyLSNJTKIIMXTMRF-QHCPKHFHSA-N
XLogP5.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (CID 142459812) is 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(O[C@H]2CCc3c(-c4cccc5c4CCC5)cccc32)ccc1C=O.
What is the InChIKey of 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is LSNJTKIIMXTMRF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23NO3/c1-28-25-17(15-27)11-14-24(26-25)29-23-13-12-21-20(9-4-10-22(21)23)19-8-3-6-16-5-2-7-18(16)19/h3-4,6,8-11,14-15,23H,2,5,7,12-13H2,1H3/t23-/m0/s1.
What are the key properties of 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 385.46 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-4-(2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 142459812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).