[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone

C25H34N2O5S — CID 67248584

IUPAC[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCC(O)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C25H34N2O5S/c1-2-33(30,31)27-23-7-5-18(17-9-12-32-13-10-17)14-21(23)22-15-19(6-8-24(22)27)25(29)26-11-3-4-20(28)16-26/h6,8,15,17-18,20,28H,2-5,7,9-14,16H2,1H3
InChIKeyRQOMBHUHUWLJKL-UHFFFAOYSA-N
MW474.62 g/mol
LogP2.97
Rot. Bonds4

About [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone

[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 67248584) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID67248584
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCC(O)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C25H34N2O5S/c1-2-33(30,31)27-23-7-5-18(17-9-12-32-13-10-17)14-21(23)22-15-19(6-8-24(22)27)25(29)26-11-3-4-20(28)16-26/h6,8,15,17-18,20,28H,2-5,7,9-14,16H2,1H3
InChIKeyRQOMBHUHUWLJKL-UHFFFAOYSA-N
XLogP2.97
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone (CID 67248584) is [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCC(O)C4)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is RQOMBHUHUWLJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-2-33(30,31)27-23-7-5-18(17-9-12-32-13-10-17)14-21(23)22-15-19(6-8-24(22)27)25(29)26-11-3-4-20(28)16-26/h6,8,15,17-18,20,28H,2-5,7,9-14,16H2,1H3.
What are the key properties of [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone?
[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 474.62 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 67248584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).