N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide

C55H48N4O7 — CID 23930487

About N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide

N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide (PubChem CID 23930487) has the molecular formula C55H48N4O7 and a molecular weight of 877.01 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
• PubChem CID: 23930487
• Molecular Formula: C55H48N4O7
• Molecular Weight: 877.01 g/mol
• Exact Mass: 876.35
• IUPAC Name: N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
• SMILES: C[C@@H]1[C@@H](C(C)(C)O)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4cccc5cccc3c45)cc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12
• InChI: InChI=1S/C55H48N4O7/c1-33-50(54(2,3)65)46(30-47(61)56(27-28-60)31-34-11-5-4-6-12-34)66-55(33)42-29-39(59-45-20-10-16-37-14-8-18-41(49(37)45)52(59)63)25-26-43(42)57(53(55)64)32-35-21-23-38(24-22-35)58-44-19-9-15-36-13-7-17-40(48(36)44)51(58)62/h4-26,29,33,46,50,60,65H,27-28,30-32H2,1-3H3/t33-,46+,50-,55+/m1/s1
• InChIKey: HXMDQANOVDHEOP-NLMZQXEISA-N
• XLogP: 9.15
• TPSA: 130.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.01
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide (CID 23930487) is N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide.

What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide is C[C@@H]1[C@@H](C(C)(C)O)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)N(Cc1ccc(N3C(=O)c4cccc5cccc3c45)cc1)c1ccc(N3C(=O)c4cccc5cccc3c45)cc12.

What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

The InChIKey is HXMDQANOVDHEOP-NLMZQXEISA-N. The full InChI is InChI=1S/C55H48N4O7/c1-33-50(54(2,3)65)46(30-47(61)56(27-28-60)31-34-11-5-4-6-12-34)66-55(33)42-29-39(59-45-20-10-16-37-14-8-18-41(49(37)45)52(59)63)25-26-43(42)57(53(55)64)32-35-21-23-38(24-22-35)58-44-19-9-15-36-13-7-17-40(48(36)44)51(58)62/h4-26,29,33,46,50,60,65H,27-28,30-32H2,1-3H3/t33-,46+,50-,55+/m1/s1.

What are the key properties of N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide?

N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide has a molecular weight of 877.01 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'R)-3'-(2-hydroxypropan-2-yl)-4'-methyl-2-oxo-5-(2-oxobenzo[cd]indol-1-yl)-1-[[4-(2-oxobenzo[cd]indol-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide is sourced from PubChem (CID 23930487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).