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

C19H28ClNO3 — CID 119062522

IUPAC2-[[(3aR,6S,7aS)-1-[(4-chloro-2-methylphenyl)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)cc1C)CC2
InChIInChI=1S/C19H28ClNO3/c1-14-11-16(20)4-3-15(14)13-21-8-7-19(23-2)6-5-17(12-18(19)21)24-10-9-22/h3-4,11,17-18,22H,5-10,12-13H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyMOWUZTSTAQBMOC-GBESFXJTSA-N
MW353.89 g/mol
LogP3.17
Rot. Bonds6

About 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

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 (PubChem CID 119062522) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(3aR,6S,7aS)-1-[(4-chloro-2-methylphenyl)methyl]-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
PubChem CID119062522
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name2-[[(3aR,6S,7aS)-1-[(4-chloro-2-methylphenyl)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)cc1C)CC2
InChIInChI=1S/C19H28ClNO3/c1-14-11-16(20)4-3-15(14)13-21-8-7-19(23-2)6-5-17(12-18(19)21)24-10-9-22/h3-4,11,17-18,22H,5-10,12-13H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyMOWUZTSTAQBMOC-GBESFXJTSA-N
XLogP3.17
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1ccc(Cl)cc1C)CC2.
What is the InChIKey of 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?
The InChIKey is MOWUZTSTAQBMOC-GBESFXJTSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-14-11-16(20)4-3-15(14)13-21-8-7-19(23-2)6-5-17(12-18(19)21)24-10-9-22/h3-4,11,17-18,22H,5-10,12-13H2,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 353.89 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119062522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).