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

C51H67F3N4O11S2 — CID 159635787

About 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

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 (PubChem CID 159635787) has the molecular formula C51H67F3N4O11S2 and a molecular weight of 1033.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159635787
• Molecular Formula: C51H67F3N4O11S2
• Molecular Weight: 1033.24 g/mol
• Exact Mass: 1032.42
• IUPAC Name: 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
• SMILES: CCN(CC(=O)CCC(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/C27H35F3N2O5S.C24H32N2O6S/c1-3-31(17-21(33)9-12-27(28,29)30)26(34)20-6-8-25-23(16-20)22-15-19(18-10-13-37-14-11-18)5-7-24(22)32(25)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/h6,8,16,18-19H,3-5,7,9-15,17H2,1-2H3;6,8,14,16-17H,3-5,7,9-13,15H2,1-2H3,(H,27,28)
• InChIKey: MPSMMHGSFVVBIC-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 191.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.24
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CC(=O)CCC(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 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?

The InChIKey is MPSMMHGSFVVBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O5S.C24H32N2O6S/c1-3-31(17-21(33)9-12-27(28,29)30)26(34)20-6-8-25-23(16-20)22-15-19(18-10-13-37-14-11-18)5-7-24(22)32(25)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/h6,8,16,18-19H,3-5,7,9-15,17H2,1-2H3;6,8,14,16-17H,3-5,7,9-13,15H2,1-2H3,(H,27,28).

What are the key properties of 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?

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 has a molecular weight of 1033.24 g/mol, XLogP of 7.66, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159635787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).