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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C44H57N3O10S2 — CID 158111194

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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CC[C@@H](O)C4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C24H32N2O5S.C20H25NO5S/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;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/h4,6,14,16-17,19,27H,2-3,5,7-13,15H2,1H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)/t17?,19-;/m1./s1
InChIKeyFQLKXYLEUROLJV-PZBUXUTESA-N
MW852.08 g/mol
LogP5.65
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]-[(3R)-3-hydroxypyrrolidin-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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 158111194) has the molecular formula C44H57N3O10S2 and a molecular weight of 852.08 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]-[(3R)-3-hydroxypyrrolidin-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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID158111194
Molecular FormulaC44H57N3O10S2
Molecular Weight852.08 g/mol
Exact Mass851.35
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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CC[C@@H](O)C4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C24H32N2O5S.C20H25NO5S/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;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/h4,6,14,16-17,19,27H,2-3,5,7-13,15H2,1H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)/t17?,19-;/m1./s1
InChIKeyFQLKXYLEUROLJV-PZBUXUTESA-N
XLogP5.65
TPSA174.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.08
LogP ≤ 55.65
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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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Related Compounds

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
(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-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
[9-Ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 67248584
[9-Ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 67252284
5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 69216862
1-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;N-ethyl-9-ethylsulfonyl-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;1-ethyl-N-(2-hydroxypropyl)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 87327419
N-ethyl-9-ethylsulfonyl-N-[2-(2-hydroxypropylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;N-ethyl-9-ethylsulfonyl-N-[2-(2-methoxyethylamino)-2-oxoethyl]-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;N-ethyl-N-(2-hydroxypropyl)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 87620324

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]-[(3R)-3-hydroxypyrrolidin-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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 158111194) 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]-[(3R)-3-hydroxypyrrolidin-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]-[(3R)-3-hydroxypyrrolidin-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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CC[C@@H](O)C4)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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is FQLKXYLEUROLJV-PZBUXUTESA-N. The full InChI is InChI=1S/C24H32N2O5S.C20H25NO5S/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;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/h4,6,14,16-17,19,27H,2-3,5,7-13,15H2,1H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)/t17?,19-;/m1./s1.
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]-[(3R)-3-hydroxypyrrolidin-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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 852.08 g/mol, XLogP of 5.65, 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]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 158111194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).