N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide

C35H30N8O4 — CID 90409218

About N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide

N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide (PubChem CID 90409218) has the molecular formula C35H30N8O4 and a molecular weight of 626.68 g/mol. Its IUPAC name is N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide
• PubChem CID: 90409218
• Molecular Formula: C35H30N8O4
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.24
• IUPAC Name: N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide
• SMILES: Cc1ccc2[nH]cc(CC(=O)NCc3ccc(-n4c(=O)c5cn[nH]c5c5cnc(NCC6COc7ccccc7O6)nc54)cc3)c2c1
• InChI: InChI=1S/C35H30N8O4/c1-20-6-11-28-25(12-20)22(15-36-28)13-31(44)37-14-21-7-9-23(10-8-21)43-33-26(32-27(34(43)45)18-40-42-32)17-39-35(41-33)38-16-24-19-46-29-4-2-3-5-30(29)47-24/h2-12,15,17-18,24,36H,13-14,16,19H2,1H3,(H,37,44)(H,40,42)(H,38,39,41)
• InChIKey: HOXZLDLIQCRCMJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 151.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide (CID 90409218) is N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide is Cc1ccc2[nH]cc(CC(=O)NCc3ccc(-n4c(=O)c5cn[nH]c5c5cnc(NCC6COc7ccccc7O6)nc54)cc3)c2c1.

What is the InChIKey of N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide?

The InChIKey is HOXZLDLIQCRCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N8O4/c1-20-6-11-28-25(12-20)22(15-36-28)13-31(44)37-14-21-7-9-23(10-8-21)43-33-26(32-27(34(43)45)18-40-42-32)17-39-35(41-33)38-16-24-19-46-29-4-2-3-5-30(29)47-24/h2-12,15,17-18,24,36H,13-14,16,19H2,1H3,(H,37,44)(H,40,42)(H,38,39,41).

What are the key properties of N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide?

N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide has a molecular weight of 626.68 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[11-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-7-oxo-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-8-yl]phenyl]methyl]-2-(5-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 90409218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).