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

About 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

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 (PubChem CID 91201205) has the molecular formula C27H35NO4S2 and a molecular weight of 501.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	91201205
Molecular Formula	C27H35NO4S2
Molecular Weight	501.71 g/mol
Exact Mass	501.20
IUPAC Name	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
SMILES	CC(C)C1(CCc2ccsc2CO)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCC3)C(=O)O1
InChI	InChI=1S/C27H35NO4S2/c1-16(2)27(9-6-17-8-11-33-23(17)15-29)14-21(30)24(25(31)32-27)34-22-12-18-7-10-28-20(18)13-19(22)26(3,4)5/h8,11-13,16,24,28-29H,6-7,9-10,14-15H2,1-5H3
InChIKey	GBSASBMHCRDHBW-UHFFFAOYSA-N
XLogP	5.51
TPSA	75.63 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)thiophen-3-yl]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)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 91201205) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C1(CCc2ccsc2CO)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)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is GBSASBMHCRDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S2/c1-16(2)27(9-6-17-8-11-33-23(17)15-29)14-21(30)24(25(31)32-27)34-22-12-18-7-10-28-20(18)13-19(22)26(3,4)5/h8,11-13,16,24,28-29H,6-7,9-10,14-15H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 501.71 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 91201205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).