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

C24H32N2O5S — CID 67252284

IUPAC[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(O)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C24H32N2O5S/c1-2-32(29,30)26-22-5-3-17(16-8-11-31-12-9-16)13-20(22)21-14-18(4-6-23(21)26)24(28)25-10-7-19(27)15-25/h4,6,14,16-17,19,27H,2-3,5,7-13,15H2,1H3
InChIKeyZHAQEPBQZYIQRH-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.58
Rot. Bonds4

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

[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 67252284) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID67252284
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(O)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C24H32N2O5S/c1-2-32(29,30)26-22-5-3-17(16-8-11-31-12-9-16)13-20(22)21-14-18(4-6-23(21)26)24(28)25-10-7-19(27)15-25/h4,6,14,16-17,19,27H,2-3,5,7-13,15H2,1H3
InChIKeyZHAQEPBQZYIQRH-UHFFFAOYSA-N
XLogP2.58
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.58
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-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 67252284) is [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(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-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is ZHAQEPBQZYIQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-2-32(29,30)26-22-5-3-17(16-8-11-31-12-9-16)13-20(22)21-14-18(4-6-23(21)26)24(28)25-10-7-19(27)15-25/h4,6,14,16-17,19,27H,2-3,5,7-13,15H2,1H3.
What are the key properties of [9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 460.60 g/mol, XLogP of 2.58, 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-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 67252284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).