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

C18H25Cl2NO3 — CID 119070112

IUPAC2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(Cc1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C18H25Cl2NO3/c1-23-18-5-4-15(24-9-8-22)11-17(18)21(7-6-18)12-13-2-3-14(19)10-16(13)20/h2-3,10,15,17,22H,4-9,11-12H2,1H3/t15-,17+,18-/m1/s1
InChIKeyJIPPATLWMYTYGN-BPQIPLTHSA-N
MW374.31 g/mol
LogP3.51
Rot. Bonds6

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

2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol (PubChem CID 119070112) has the molecular formula C18H25Cl2NO3 and a molecular weight of 374.31 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
PubChem CID119070112
Molecular FormulaC18H25Cl2NO3
Molecular Weight374.31 g/mol
Exact Mass373.12
IUPAC Name2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(Cc1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C18H25Cl2NO3/c1-23-18-5-4-15(24-9-8-22)11-17(18)21(7-6-18)12-13-2-3-14(19)10-16(13)20/h2-3,10,15,17,22H,4-9,11-12H2,1H3/t15-,17+,18-/m1/s1
InChIKeyJIPPATLWMYTYGN-BPQIPLTHSA-N
XLogP3.51
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-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-[(4-chloro-2-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119062522
2-[[(3aR,6R,7aS)-3a-methoxy-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119074741
2-[[(3aR,6S,7aS)-3a-methoxy-1-[(2-methoxyphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118789619
2-[[(3aR,6S,7aS)-3a-methoxy-1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 119064792
6-[[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 118770629
(3aR,6R,7aS)-6-(cyclopropylmethoxy)-1-[(2,4-difluorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole
CID 119066647
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
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone
CID 119066080
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
2-[6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 156608996
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxyethanol
CID 106869305
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The IUPAC name of 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) is 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol is CO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(Cc1ccc(Cl)cc1Cl)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
The InChIKey is JIPPATLWMYTYGN-BPQIPLTHSA-N. The full InChI is InChI=1S/C18H25Cl2NO3/c1-23-18-5-4-15(24-9-8-22)11-17(18)21(7-6-18)12-13-2-3-14(19)10-16(13)20/h2-3,10,15,17,22H,4-9,11-12H2,1H3/t15-,17+,18-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol?
2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol has a molecular weight of 374.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-1-[(2,4-dichlorophenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol is sourced from PubChem (CID 119070112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).