N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide

C26H34F3N3O4S — CID 143766370

IUPACN-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCC(F)(F)F)C(=O)c1ccc2c(c1)c1c(n2S(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C26H34F3N3O4S/c1-3-31(15-24(33)30-16-26(27,28)29)25(34)19-6-8-23-21(14-19)20-13-18(17-9-11-36-12-10-17)5-7-22(20)32(23)37(35)4-2/h6,8,14,17-18H,3-5,7,9-13,15-16H2,1-2H3,(H,30,33)
InChIKeyVVWJJHURPPYEKR-UHFFFAOYSA-N
MW541.64 g/mol
LogP3.85
Rot. Bonds8

About N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide

N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 143766370) has the molecular formula C26H34F3N3O4S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID143766370
Molecular FormulaC26H34F3N3O4S
Molecular Weight541.64 g/mol
Exact Mass541.22
IUPAC NameN-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC(=O)NCC(F)(F)F)C(=O)c1ccc2c(c1)c1c(n2S(=O)CC)CCC(C2CCOCC2)C1
InChIInChI=1S/C26H34F3N3O4S/c1-3-31(15-24(33)30-16-26(27,28)29)25(34)19-6-8-23-21(14-19)20-13-18(17-9-11-36-12-10-17)5-7-22(20)32(23)37(35)4-2/h6,8,14,17-18H,3-5,7,9-13,15-16H2,1-2H3,(H,30,33)
InChIKeyVVWJJHURPPYEKR-UHFFFAOYSA-N
XLogP3.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 143766370) is N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC(=O)NCC(F)(F)F)C(=O)c1ccc2c(c1)c1c(n2S(=O)CC)CCC(C2CCOCC2)C1.
What is the InChIKey of N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is VVWJJHURPPYEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4S/c1-3-31(15-24(33)30-16-26(27,28)29)25(34)19-6-8-23-21(14-19)20-13-18(17-9-11-36-12-10-17)5-7-22(20)32(23)37(35)4-2/h6,8,14,17-18H,3-5,7,9-13,15-16H2,1-2H3,(H,30,33).
What are the key properties of N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-ethylsulfinyl-6-(oxan-4-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 143766370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).