4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine

C17H24N2O3S — CID 125255203

IUPAC4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine
SMILESCCS(=O)(=O)N1C[C@@H]2[C@H](C1)c1ccccc1[C@@H]2N1CCOCC1
InChIInChI=1S/C17H24N2O3S/c1-2-23(20,21)19-11-15-13-5-3-4-6-14(13)17(16(15)12-19)18-7-9-22-10-8-18/h3-6,15-17H,2,7-12H2,1H3/t15-,16-,17+/m1/s1
InChIKeyVOMVQCIIJZRHTR-ZACQAIPSSA-N
MW336.46 g/mol
LogP1.44
Rot. Bonds3

About 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine

4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine (PubChem CID 125255203) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine.

Molecular Properties

Compound Name4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine
PubChem CID125255203
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine
SMILESCCS(=O)(=O)N1C[C@@H]2[C@H](C1)c1ccccc1[C@@H]2N1CCOCC1
InChIInChI=1S/C17H24N2O3S/c1-2-23(20,21)19-11-15-13-5-3-4-6-14(13)17(16(15)12-19)18-7-9-22-10-8-18/h3-6,15-17H,2,7-12H2,1H3/t15-,16-,17+/m1/s1
InChIKeyVOMVQCIIJZRHTR-ZACQAIPSSA-N
XLogP1.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
The IUPAC name of 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine (CID 125255203) is 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine.
What is the SMILES notation for 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
The canonical SMILES for 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine is CCS(=O)(=O)N1C[C@@H]2[C@H](C1)c1ccccc1[C@@H]2N1CCOCC1.
What is the InChIKey of 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
The InChIKey is VOMVQCIIJZRHTR-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-2-23(20,21)19-11-15-13-5-3-4-6-14(13)17(16(15)12-19)18-7-9-22-10-8-18/h3-6,15-17H,2,7-12H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine?
4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine has a molecular weight of 336.46 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,8bS)-2-ethylsulfonyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]morpholine is sourced from PubChem (CID 125255203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).