N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C26H23N3O4S — CID 4612515

About N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4612515) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• PubChem CID: 4612515
• Molecular Formula: C26H23N3O4S
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• SMILES: O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23N3O4S/c30-25(28-19-10-11-22-23(14-19)33-17-32-22)16-34-24-15-29(21-9-5-4-8-20(21)24)13-12-27-26(31)18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,27,31)(H,28,30)
• InChIKey: FYNMBGDETAILFU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4612515) is N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The canonical SMILES for N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The InChIKey is FYNMBGDETAILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-25(28-19-10-11-22-23(14-19)33-17-32-22)16-34-24-15-29(21-9-5-4-8-20(21)24)13-12-27-26(31)18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,27,31)(H,28,30).

What are the key properties of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4612515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).