4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide

C25H29N3O4S — CID 3518668

IUPAC4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1
InChIInChI=1S/C25H29N3O4S/c1-31-19-10-8-18(9-11-19)25(30)26-12-13-28-16-23(21-6-2-3-7-22(21)28)33-17-24(29)27-15-20-5-4-14-32-20/h2-3,6-11,16,20H,4-5,12-15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyBLTSOCQXOPCQOP-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.47
Rot. Bonds10

About 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide

4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 3518668) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide
PubChem CID3518668
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1
InChIInChI=1S/C25H29N3O4S/c1-31-19-10-8-18(9-11-19)25(30)26-12-13-28-16-23(21-6-2-3-7-22(21)28)33-17-24(29)27-15-20-5-4-14-32-20/h2-3,6-11,16,20H,4-5,12-15,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyBLTSOCQXOPCQOP-UHFFFAOYSA-N
XLogP3.47
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 3518668) is 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)NCC3CCCO3)c3ccccc32)cc1.
What is the InChIKey of 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
The InChIKey is BLTSOCQXOPCQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-31-19-10-8-18(9-11-19)25(30)26-12-13-28-16-23(21-6-2-3-7-22(21)28)33-17-24(29)27-15-20-5-4-14-32-20/h2-3,6-11,16,20H,4-5,12-15,17H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide?
4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 467.59 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3518668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).