2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol

C19H30N2O3 — CID 118790743

IUPAC2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(CCCc1cccnc1)CC2
InChIInChI=1S/C19H30N2O3/c1-23-19-7-6-17(24-13-12-22)14-18(19)21(11-8-19)10-3-5-16-4-2-9-20-15-16/h2,4,9,15,17-18,22H,3,5-8,10-14H2,1H3/t17-,18+,19-/m1/s1
InChIKeyYHZSAOXCOULSSJ-CEXWTWQISA-N
MW334.46 g/mol
LogP2.04
Rot. Bonds8

About 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol

2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol (PubChem CID 118790743) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
PubChem CID118790743
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(CCCc1cccnc1)CC2
InChIInChI=1S/C19H30N2O3/c1-23-19-7-6-17(24-13-12-22)14-18(19)21(11-8-19)10-3-5-16-4-2-9-20-15-16/h2,4,9,15,17-18,22H,3,5-8,10-14H2,1H3/t17-,18+,19-/m1/s1
InChIKeyYHZSAOXCOULSSJ-CEXWTWQISA-N
XLogP2.04
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol with MolForge

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Related Compounds

2-[[(3aR,6S,7aS)-1-[2-(benzimidazol-1-yl)ethyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118764810
1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
CID 156607803
2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119070112
1-[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-methyl-2-phenylpropan-1-one
CID 119070784
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118786967
2-[[(3aR,6S,7aS)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119071831
5-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1H-pyridin-2-one
CID 118790718
5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
CID 119069872
8-pyridin-3-yloctan-1-ol
CID 11830623
(3aR,6S,7aS)-3a-methoxy-1-[(3-methylimidazol-4-yl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066772
(3aR,6S,7aS)-3a-methoxy-1-[(3-methoxyphenyl)methyl]-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119073155
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol (CID 118790743) is 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol is CO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(CCCc1cccnc1)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The InChIKey is YHZSAOXCOULSSJ-CEXWTWQISA-N. The full InChI is InChI=1S/C19H30N2O3/c1-23-19-7-6-17(24-13-12-22)14-18(19)21(11-8-19)10-3-5-16-4-2-9-20-15-16/h2,4,9,15,17-18,22H,3,5-8,10-14H2,1H3/t17-,18+,19-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol has a molecular weight of 334.46 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol is sourced from PubChem (CID 118790743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).