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

C45H59N3O10S2 — CID 158472028

IUPAC9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(O)CC4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C25H34N2O5S.C20H25NO5S/c1-2-33(30,31)27-23-5-3-18(17-9-13-32-14-10-17)15-21(23)22-16-19(4-6-24(22)27)25(29)26-11-7-20(28)8-12-26;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h4,6,16-18,20,28H,2-3,5,7-15H2,1H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)
InChIKeyHGLRMOURSCMYKW-UHFFFAOYSA-N
MW866.11 g/mol
LogP6.04
Rot. Bonds8

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

9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 158472028) has the molecular formula C45H59N3O10S2 and a molecular weight of 866.11 g/mol. Its IUPAC name is 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID158472028
Molecular FormulaC45H59N3O10S2
Molecular Weight866.11 g/mol
Exact Mass865.36
IUPAC Name9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(O)CC4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C25H34N2O5S.C20H25NO5S/c1-2-33(30,31)27-23-5-3-18(17-9-13-32-14-10-17)15-21(23)22-16-19(4-6-24(22)27)25(29)26-11-7-20(28)8-12-26;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h4,6,16-18,20,28H,2-3,5,7-15H2,1H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)
InChIKeyHGLRMOURSCMYKW-UHFFFAOYSA-N
XLogP6.04
TPSA174.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.11
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Related Compounds

1H-Indole-5-carboxylic acid, 3-cyclohexyl-1-[2-(1,1-dioxido-4-thiomorpholinyl)-2-oxoethyl]-2-phenyl-
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N-ethyl-9-ethylsulfonyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide;2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid
CID 158840875
2-[ethyl-[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]amino]acetic acid;N-ethyl-9-ethylsulfonyl-6-(oxan-4-yl)-N-(5,5,5-trifluoro-2-oxopentyl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 159635787
3-[2-[benzyloxycarbonyl-[4-[4-(methanesulfonylamino)phenyl]butyl]amino]-ethyl]-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid
CID 21254046
(9-(Ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-6-yl)((R)-3-hydroxypiperidin-1-yl)methanone
CID 25195989
(9-(Ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-6-yl)(4-hydroxypiperidin-1-yl)methanone
CID 25195990
9-(ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 57605984
(9-(Ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-6-yl)((R)-3-hydroxypyrrolidin-1-yl)methanone
CID 57606019
(2R)-1-(9-(ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 57606060
(9-(Ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-6-yl)((S)-3-hydroxypyrrolidin-1-yl)methanone
CID 57606079
benzyl 5-ethylsulfonyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
CID 59315880

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 158472028) is 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(O)CC4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is HGLRMOURSCMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S.C20H25NO5S/c1-2-33(30,31)27-23-5-3-18(17-9-13-32-14-10-17)15-21(23)22-16-19(4-6-24(22)27)25(29)26-11-7-20(28)8-12-26;1-2-27(24,25)21-18-5-3-14(13-7-9-26-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h4,6,16-18,20,28H,2-3,5,7-15H2,1H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23).
What are the key properties of 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone?
9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 866.11 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid;[9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 158472028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).