1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone

C17H25NO4S — CID 118771801

IUPAC1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C17H25NO4S/c1-21-17-4-2-14(22-8-7-19)11-15(17)18(6-5-17)16(20)10-13-3-9-23-12-13/h3,9,12,14-15,19H,2,4-8,10-11H2,1H3/t14-,15+,17-/m1/s1
InChIKeyCTGVAOXMYHKSGW-HLLBOEOZSA-N
MW339.46 g/mol
LogP1.84
Rot. Bonds6

About 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone

1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone (PubChem CID 118771801) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone
PubChem CID118771801
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone
SMILESCO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(C(=O)Cc1ccsc1)CC2
InChIInChI=1S/C17H25NO4S/c1-21-17-4-2-14(22-8-7-19)11-15(17)18(6-5-17)16(20)10-13-3-9-23-12-13/h3,9,12,14-15,19H,2,4-8,10-11H2,1H3/t14-,15+,17-/m1/s1
InChIKeyCTGVAOXMYHKSGW-HLLBOEOZSA-N
XLogP1.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone (CID 118771801) is 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone is CO[C@@]12CC[C@@H](OCCO)C[C@@H]1N(C(=O)Cc1ccsc1)CC2.
What is the InChIKey of 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is CTGVAOXMYHKSGW-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-21-17-4-2-14(22-8-7-19)11-15(17)18(6-5-17)16(20)10-13-3-9-23-12-13/h3,9,12,14-15,19H,2,4-8,10-11H2,1H3/t14-,15+,17-/m1/s1.
What are the key properties of 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone?
1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 339.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 118771801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).