4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide

C21H30N2O3S — CID 177026467

IUPAC4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide
SMILESCOCCN1CCC[C@@H]1Cc1c[nH]c2ccc(OC3CCS(=O)CC3)cc12
InChIInChI=1S/C21H30N2O3S/c1-25-10-9-23-8-2-3-17(23)13-16-15-22-21-5-4-19(14-20(16)21)26-18-6-11-27(24)12-7-18/h4-5,14-15,17-18,22H,2-3,6-13H2,1H3/t17-,18?,27?/m1/s1
InChIKeyYSXJNGNBQGTQFJ-ATJUXSBHSA-N
MW390.55 g/mol
LogP3.11
Rot. Bonds7

About 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide

4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide (PubChem CID 177026467) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide.

Molecular Properties

Compound Name4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide
PubChem CID177026467
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide
SMILESCOCCN1CCC[C@@H]1Cc1c[nH]c2ccc(OC3CCS(=O)CC3)cc12
InChIInChI=1S/C21H30N2O3S/c1-25-10-9-23-8-2-3-17(23)13-16-15-22-21-5-4-19(14-20(16)21)26-18-6-11-27(24)12-7-18/h4-5,14-15,17-18,22H,2-3,6-13H2,1H3/t17-,18?,27?/m1/s1
InChIKeyYSXJNGNBQGTQFJ-ATJUXSBHSA-N
XLogP3.11
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide with MolForge

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Related Compounds

5-methoxy-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 176854789
3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-5-pyridin-3-yloxy-1H-indole
CID 177026604
3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-5-(1-methylpiperidin-4-yl)-1H-indole
CID 177026594
2-[3-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]propyl]-3H-isoindol-1-one
CID 177026422
formaldehyde;4-[2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-N-methylbutan-1-amine
CID 177026451
3-[[(2R)-1-[3-(4-fluorophenyl)propyl]pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854864
3-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854734
5-methoxy-3-[(1-methylazetidin-2-yl)methyl]-1H-indole
CID 19970245
CID 177026586
CID 177026586
5-methoxy-3-[[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1H-indole
CID 177026458
3-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole
CID 176854871
3-[[1-[3-(difluoromethoxy)propyl]pyrrolidin-2-yl]methyl]-5-propan-2-yloxy-1H-indole
CID 177026521

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide?
The IUPAC name of 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide (CID 177026467) is 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide.
What is the SMILES notation for 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide?
The canonical SMILES for 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide is COCCN1CCC[C@@H]1Cc1c[nH]c2ccc(OC3CCS(=O)CC3)cc12.
What is the InChIKey of 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide?
The InChIKey is YSXJNGNBQGTQFJ-ATJUXSBHSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-25-10-9-23-8-2-3-17(23)13-16-15-22-21-5-4-19(14-20(16)21)26-18-6-11-27(24)12-7-18/h4-5,14-15,17-18,22H,2-3,6-13H2,1H3/t17-,18?,27?/m1/s1.
What are the key properties of 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide?
4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide has a molecular weight of 390.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]thiane 1-oxide is sourced from PubChem (CID 177026467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).