2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide

C25H22N4O4S — CID 17411906

About 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide (PubChem CID 17411906) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
• PubChem CID: 17411906
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide
• SMILES: O=C(CSc1ncccc1C(=O)NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N4O4S/c30-23(29-17-7-8-21-22(12-17)33-15-32-21)14-34-25-19(5-3-10-27-25)24(31)26-11-9-16-13-28-20-6-2-1-4-18(16)20/h1-8,10,12-13,28H,9,11,14-15H2,(H,26,31)(H,29,30)
• InChIKey: PDMUOVQLSMAOFJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide (CID 17411906) is 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide?

The InChIKey is PDMUOVQLSMAOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c30-23(29-17-7-8-21-22(12-17)33-15-32-21)14-34-25-19(5-3-10-27-25)24(31)26-11-9-16-13-28-20-6-2-1-4-18(16)20/h1-8,10,12-13,28H,9,11,14-15H2,(H,26,31)(H,29,30).

What are the key properties of 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide?

2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 17411906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).