[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C27H33NO6S — CID 42524169

About [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 42524169) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• PubChem CID: 42524169
• Molecular Formula: C27H33NO6S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.20
• IUPAC Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
• InChI: InChI=1S/C27H33NO6S/c1-18(2)23-12-11-19(3)15-25(23)34-26(29)17-33-27(30)21-8-6-9-22(16-21)35(31,32)28-14-13-20-7-4-5-10-24(20)28/h4-10,16,18-19,23,25H,11-15,17H2,1-3H3/t19-,23+,25-/m0/s1
• InChIKey: AOHVLGNRNJKTCK-CYSDGLOUSA-N
• XLogP: 4.60
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The IUPAC name of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 42524169) is [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

What is the SMILES notation for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The canonical SMILES for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1.

What is the InChIKey of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

The InChIKey is AOHVLGNRNJKTCK-CYSDGLOUSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-18(2)23-12-11-19(3)15-25(23)34-26(29)17-33-27(30)21-8-6-9-22(16-21)35(31,32)28-14-13-20-7-4-5-10-24(20)28/h4-10,16,18-19,23,25H,11-15,17H2,1-3H3/t19-,23+,25-/m0/s1.

What are the key properties of [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?

[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 499.63 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 42524169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).