5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C42H42F6N6O7 — CID 118950998

About 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 118950998) has the molecular formula C42H42F6N6O7 and a molecular weight of 856.82 g/mol. Its IUPAC name is 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 118950998
• Molecular Formula: C42H42F6N6O7
• Molecular Weight: 856.82 g/mol
• Exact Mass: 856.30
• IUPAC Name: 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: CCc1c(-c2ccc3c(c2)cc(CN[C@@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)Oc2c(CC)c(-c3ccc4c(c3)cc(CN[C@H](C)C(F)(F)F)n4C)[nH]c(=O)c2C(=O)O)c1O
• InChI: InChI=1S/C42H42F6N6O7/c1-7-27-33(21-9-11-29-23(13-21)15-25(53(29)5)17-49-19(3)41(43,44)45)51-37(56)31(35(27)55)40(60)61-36-28(8-2)34(52-38(57)32(36)39(58)59)22-10-12-30-24(14-22)16-26(54(30)6)18-50-20(4)42(46,47)48/h9-16,19-20,49-50H,7-8,17-18H2,1-6H3,(H,52,57)(H,58,59)(H2,51,55,56)/t19-,20+/m0/s1
• InChIKey: LTEWFQIJZIJNQL-VQTJNVASSA-N
• XLogP: 7.21
• TPSA: 183.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.82
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 118950998) is 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CN[C@@H](C)C(F)(F)F)n3C)[nH]c(=O)c(C(=O)Oc2c(CC)c(-c3ccc4c(c3)cc(CN[C@H](C)C(F)(F)F)n4C)[nH]c(=O)c2C(=O)O)c1O.

What is the InChIKey of 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is LTEWFQIJZIJNQL-VQTJNVASSA-N. The full InChI is InChI=1S/C42H42F6N6O7/c1-7-27-33(21-9-11-29-23(13-21)15-25(53(29)5)17-49-19(3)41(43,44)45)51-37(56)31(35(27)55)40(60)61-36-28(8-2)34(52-38(57)32(36)39(58)59)22-10-12-30-24(14-22)16-26(54(30)6)18-50-20(4)42(46,47)48/h9-16,19-20,49-50H,7-8,17-18H2,1-6H3,(H,52,57)(H,58,59)(H2,51,55,56)/t19-,20+/m0/s1.

What are the key properties of 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?

5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 856.82 g/mol, XLogP of 7.21, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-[5-ethyl-4-hydroxy-6-[1-methyl-2-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carbonyl]oxy-6-[1-methyl-2-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118950998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).