N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C47H61N3O10S2 — CID 159050221

IUPACN-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CC(=O)CC4CC4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36N2O5S.C20H25NO5S/c1-3-35(32,33)29-25-8-6-20(19-10-12-34-13-11-19)15-23(25)24-16-21(7-9-26(24)29)27(31)28(2)17-22(30)14-18-4-5-18;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/h7,9,16,18-20H,3-6,8,10-15,17H2,1-2H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)
InChIKeyJXEBURMMUIQHTD-UHFFFAOYSA-N
MW892.15 g/mol
LogP6.88
Rot. Bonds12

About N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 159050221) has the molecular formula C47H61N3O10S2 and a molecular weight of 892.15 g/mol. Its IUPAC name is N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound NameN-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID159050221
Molecular FormulaC47H61N3O10S2
Molecular Weight892.15 g/mol
Exact Mass891.38
IUPAC NameN-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CC(=O)CC4CC4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H36N2O5S.C20H25NO5S/c1-3-35(32,33)29-25-8-6-20(19-10-12-34-13-11-19)15-23(25)24-16-21(7-9-26(24)29)27(31)28(2)17-22(30)14-18-4-5-18;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/h7,9,16,18-20H,3-6,8,10-15,17H2,1-2H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23)
InChIKeyJXEBURMMUIQHTD-UHFFFAOYSA-N
XLogP6.88
TPSA171.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.15
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid with MolForge

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Related Compounds

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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
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CID 57605984
(2R)-tert-butyl 1-(9-(ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidine-2-carboxylate
CID 57605993
2-(N-Ethyl-9-(ethylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamido)acetic acid
CID 57605998
(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
N-ethyl-9-ethylsulfonyl-N-(5-hydroxy-2-oxohexyl)-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 58326255
N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 58326277

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 159050221) is N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CC(=O)CC4CC4)ccc31)CC(C1CCOCC1)CC2.CCS(=O)(=O)n1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is JXEBURMMUIQHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S.C20H25NO5S/c1-3-35(32,33)29-25-8-6-20(19-10-12-34-13-11-19)15-23(25)24-16-21(7-9-26(24)29)27(31)28(2)17-22(30)14-18-4-5-18;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/h7,9,16,18-20H,3-6,8,10-15,17H2,1-2H3;4,6,12-14H,2-3,5,7-11H2,1H3,(H,22,23).
What are the key properties of N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 892.15 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-2-oxopropyl)-9-ethylsulfonyl-N-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-ethylsulfonyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 159050221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).