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

C20H35N3O3 — CID 119071831

IUPAC2-[[(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
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1c(C)nn(C(C)C)c1C)CC2
InChIInChI=1S/C20H35N3O3/c1-14(2)23-16(4)18(15(3)21-23)13-22-9-8-20(25-5)7-6-17(12-19(20)22)26-11-10-24/h14,17,19,24H,6-13H2,1-5H3/t17-,19-,20+/m0/s1
InChIKeySOSOEGYPSJOTBH-YSIASYRMSA-N
MW365.52 g/mol
LogP2.60
Rot. Bonds7

About 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

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 (PubChem CID 119071831) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID119071831
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name2-[[(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
SMILESCO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1c(C)nn(C(C)C)c1C)CC2
InChIInChI=1S/C20H35N3O3/c1-14(2)23-16(4)18(15(3)21-23)13-22-9-8-20(25-5)7-6-17(12-19(20)22)26-11-10-24/h14,17,19,24H,6-13H2,1-5H3/t17-,19-,20+/m0/s1
InChIKeySOSOEGYPSJOTBH-YSIASYRMSA-N
XLogP2.60
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CC[C@H](OCCO)C[C@@H]1N(Cc1c(C)nn(C(C)C)c1C)CC2.
What is the InChIKey of 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?
The InChIKey is SOSOEGYPSJOTBH-YSIASYRMSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-14(2)23-16(4)18(15(3)21-23)13-22-9-8-20(25-5)7-6-17(12-19(20)22)26-11-10-24/h14,17,19,24H,6-13H2,1-5H3/t17-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 365.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119071831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).