1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone

C17H22N2O3S — CID 91791718

IUPAC1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone
SMILESCCO[C@H]1CN(C(=O)CSc2cn(C)c3ccccc23)C[C@@H]1O
InChIInChI=1S/C17H22N2O3S/c1-3-22-15-9-19(8-14(15)20)17(21)11-23-16-10-18(2)13-7-5-4-6-12(13)16/h4-7,10,14-15,20H,3,8-9,11H2,1-2H3/t14-,15-/m0/s1
InChIKeySEQPTYWZGWNEIA-GJZGRUSLSA-N
MW334.44 g/mol
LogP1.88
Rot. Bonds5

About 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone

1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone (PubChem CID 91791718) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone
PubChem CID91791718
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone
SMILESCCO[C@H]1CN(C(=O)CSc2cn(C)c3ccccc23)C[C@@H]1O
InChIInChI=1S/C17H22N2O3S/c1-3-22-15-9-19(8-14(15)20)17(21)11-23-16-10-18(2)13-7-5-4-6-12(13)16/h4-7,10,14-15,20H,3,8-9,11H2,1-2H3/t14-,15-/m0/s1
InChIKeySEQPTYWZGWNEIA-GJZGRUSLSA-N
XLogP1.88
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The IUPAC name of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone (CID 91791718) is 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone is CCO[C@H]1CN(C(=O)CSc2cn(C)c3ccccc23)C[C@@H]1O.
What is the InChIKey of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
The InChIKey is SEQPTYWZGWNEIA-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-22-15-9-19(8-14(15)20)17(21)11-23-16-10-18(2)13-7-5-4-6-12(13)16/h4-7,10,14-15,20H,3,8-9,11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone?
1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone has a molecular weight of 334.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)sulfanylethanone is sourced from PubChem (CID 91791718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).