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

About 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

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 (PubChem CID 91060618) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	91060618
Molecular Formula	C29H37NO4S
Molecular Weight	495.69 g/mol
Exact Mass	495.24
IUPAC Name	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
SMILES	CC(C)C1(CCc2ccccc2CO)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1
InChI	InChI=1S/C29H37NO4S/c1-18(2)29(12-10-19-8-6-7-9-21(19)17-31)16-24(32)26(27(33)34-29)35-25-14-20-11-13-30-23(20)15-22(25)28(3,4)5/h6-9,14-15,18,26,30-31H,10-13,16-17H2,1-5H3
InChIKey	GHXWZGXBLQPWIV-UHFFFAOYSA-N
XLogP	5.45
TPSA	75.63 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C1(CCc2ccccc2CO)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-[2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is GHXWZGXBLQPWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-18(2)29(12-10-19-8-6-7-9-21(19)17-31)16-24(32)26(27(33)34-29)35-25-14-20-11-13-30-23(20)15-22(25)28(3,4)5/h6-9,14-15,18,26,30-31H,10-13,16-17H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 495.69 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(hydroxymethyl)phenyl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 91060618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).