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

C50H66F3N5O11S2 — CID 158840875

About 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

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 (PubChem CID 158840875) has the molecular formula C50H66F3N5O11S2 and a molecular weight of 1034.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158840875
• Molecular Formula: C50H66F3N5O11S2
• Molecular Weight: 1034.23 g/mol
• Exact Mass: 1033.42
• IUPAC Name: 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
• SMILES: CCN(CC(=O)NCC(F)(F)F)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCN(CC(=O)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1
• InChI: InChI=1S/C26H34F3N3O5S.C24H32N2O6S/c1-3-31(15-24(33)30-16-26(27,28)29)25(34)19-6-8-23-21(14-19)20-13-18(17-9-11-37-12-10-17)5-7-22(20)32(23)38(35,36)4-2;1-3-25(15-23(27)28)24(29)18-6-8-22-20(14-18)19-13-17(16-9-11-32-12-10-16)5-7-21(19)26(22)33(30,31)4-2/h6,8,14,17-18H,3-5,7,9-13,15-16H2,1-2H3,(H,30,33);6,8,14,16-17H,3-5,7,9-13,15H2,1-2H3,(H,27,28)
• InChIKey: IYFMOTZXKSQVSQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 203.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.23
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CC(=O)NCC(F)(F)F)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.CCN(CC(=O)O)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CCC(C2CCOCC2)C1.

What is the InChIKey of 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?

The InChIKey is IYFMOTZXKSQVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O5S.C24H32N2O6S/c1-3-31(15-24(33)30-16-26(27,28)29)25(34)19-6-8-23-21(14-19)20-13-18(17-9-11-37-12-10-17)5-7-22(20)32(23)38(35,36)4-2;1-3-25(15-23(27)28)24(29)18-6-8-22-20(14-18)19-13-17(16-9-11-32-12-10-16)5-7-21(19)26(22)33(30,31)4-2/h6,8,14,17-18H,3-5,7,9-13,15-16H2,1-2H3,(H,30,33);6,8,14,16-17H,3-5,7,9-13,15H2,1-2H3,(H,27,28).

What are the key properties of 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?

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 has a molecular weight of 1034.23 g/mol, XLogP of 6.43, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158840875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).