(3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide

C26H26N2O6 — CID 97046148

About (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide

(3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide (PubChem CID 97046148) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide
• PubChem CID: 97046148
• Molecular Formula: C26H26N2O6
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18
• IUPAC Name: (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide
• SMILES: COc1cc([C@H](CC(=O)NCc2ccco2)c2c[nH]c3cccc(OC)c23)cc2c1OCCO2
• InChI: InChI=1S/C26H26N2O6/c1-30-21-7-3-6-20-25(21)19(15-27-20)18(13-24(29)28-14-17-5-4-8-32-17)16-11-22(31-2)26-23(12-16)33-9-10-34-26/h3-8,11-12,15,18,27H,9-10,13-14H2,1-2H3,(H,28,29)/t18-/m0/s1
• InChIKey: MJEXGPGNOOMBRR-SFHVURJKSA-N
• XLogP: 4.39
• TPSA: 94.95 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	462.50
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide?

The IUPAC name of (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide (CID 97046148) is (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide.

What is the SMILES notation for (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide?

The canonical SMILES for (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide is COc1cc([C@H](CC(=O)NCc2ccco2)c2c[nH]c3cccc(OC)c23)cc2c1OCCO2.

What is the InChIKey of (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide?

The InChIKey is MJEXGPGNOOMBRR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-30-21-7-3-6-20-25(21)19(15-27-20)18(13-24(29)28-14-17-5-4-8-32-17)16-11-22(31-2)26-23(12-16)33-9-10-34-26/h3-8,11-12,15,18,27H,9-10,13-14H2,1-2H3,(H,28,29)/t18-/m0/s1.

What are the key properties of (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide?

(3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide has a molecular weight of 462.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(furan-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxy-1H-indol-3-yl)propanamide is sourced from PubChem (CID 97046148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).