(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C28H35NO4S — CID 54536610

About (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54536610) has the molecular formula C28H35NO4S and a molecular weight of 481.66 g/mol. Its IUPAC name is (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

• Compound Name: (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
• PubChem CID: 54536610
• Molecular Formula: C28H35NO4S
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.23
• IUPAC Name: (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
• SMILES: CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1
• InChI: InChI=1S/C28H35NO4S/c1-17(2)28(12-10-18-6-8-20(30)9-7-18)16-23(31)25(26(32)33-28)34-24-14-19-11-13-29-22(19)15-21(24)27(3,4)5/h6-9,14-15,17,25,29-30H,10-13,16H2,1-5H3/t25?,28-/m0/s1
• InChIKey: ZAFPAIUZBIZHSH-NMXAJACMSA-N
• XLogP: 5.66
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

The IUPAC name of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54536610) is (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

What is the SMILES notation for (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

The canonical SMILES for (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1.

What is the InChIKey of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is ZAFPAIUZBIZHSH-NMXAJACMSA-N. The full InChI is InChI=1S/C28H35NO4S/c1-17(2)28(12-10-18-6-8-20(30)9-7-18)16-23(31)25(26(32)33-28)34-24-14-19-11-13-29-22(19)15-21(24)27(3,4)5/h6-9,14-15,17,25,29-30H,10-13,16H2,1-5H3/t25?,28-/m0/s1.

What are the key properties of (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 481.66 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54536610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).