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

C28H34FNO3S — CID 54061226

IUPAC3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(F)cc2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1
InChIInChI=1S/C28H34FNO3S/c1-17(2)28(12-10-18-6-8-20(29)9-7-18)16-23(31)25(26(32)33-28)34-24-14-19-11-13-30-22(19)15-21(24)27(3,4)5/h6-9,14-15,17,25,30H,10-13,16H2,1-5H3
InChIKeyLZVNKDTYSOCCCB-UHFFFAOYSA-N
MW483.65 g/mol
LogP6.10
Rot. Bonds6

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

3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54061226) has the molecular formula C28H34FNO3S and a molecular weight of 483.65 g/mol. Its IUPAC name is 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54061226
Molecular FormulaC28H34FNO3S
Molecular Weight483.65 g/mol
Exact Mass483.22
IUPAC Name3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(F)cc2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1
InChIInChI=1S/C28H34FNO3S/c1-17(2)28(12-10-18-6-8-20(29)9-7-18)16-23(31)25(26(32)33-28)34-24-14-19-11-13-30-22(19)15-21(24)27(3,4)5/h6-9,14-15,17,25,30H,10-13,16H2,1-5H3
InChIKeyLZVNKDTYSOCCCB-UHFFFAOYSA-N
XLogP6.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(7-tert-butyl-4-methyl-2-oxo-3H-1,3-benzothiazol-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 53683845
3-[(7-Tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 54207459
(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione
CID 54184533
(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
3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 91060618
3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 91201205
N-[5-tert-Butyl-4-(4-hydroxy-6-isopropyl-2-oxo-6-phenethyl-5,6-dihydro-2H-pyran-3-ylsulfanyl)-2-methyl-phenyl]-acetamide
CID 54411917
3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-[2-(4-amino-phenyl)-ethyl]-4-hydroxy-6-isopropyl-5,6-dihydro-pyran-2-one
CID 91931113

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54061226) is 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1(CCc2ccc(F)cc2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1.
What is the InChIKey of 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is LZVNKDTYSOCCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3S/c1-17(2)28(12-10-18-6-8-20(29)9-7-18)16-23(31)25(26(32)33-28)34-24-14-19-11-13-30-22(19)15-21(24)27(3,4)5/h6-9,14-15,17,25,30H,10-13,16H2,1-5H3.
What are the key properties of 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 483.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54061226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).