2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide

C49H65N7O3 — CID 123460154

About 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide

2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide (PubChem CID 123460154) has the molecular formula C49H65N7O3 and a molecular weight of 800.11 g/mol. Its IUPAC name is 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide.

Molecular Properties

• Compound Name: 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide
• PubChem CID: 123460154
• Molecular Formula: C49H65N7O3
• Molecular Weight: 800.11 g/mol
• Exact Mass: 799.51
• IUPAC Name: 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide
• SMILES: Cc1ccc2c(c1)c1c(n2CC(CC(=O)NC(C)C)C(=O)NC(C)C)CCN(Cc2cccc(CNC(=O)C(C)(C)Cn3c4c(c5cc(C)ccc53)CN(C)CC4)c2)C1
• InChI: InChI=1S/C49H65N7O3/c1-31(2)51-46(57)24-37(47(58)52-32(3)4)27-55-42-15-13-33(5)22-39(42)41-29-54(20-18-44(41)55)26-36-12-10-11-35(23-36)25-50-48(59)49(7,8)30-56-43-16-14-34(6)21-38(43)40-28-53(9)19-17-45(40)56/h10-16,21-23,31-32,37H,17-20,24-30H2,1-9H3,(H,50,59)(H,51,57)(H,52,58)
• InChIKey: PESITYCDIVREFN-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 103.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.11
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

The IUPAC name of 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide (CID 123460154) is 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide.

What is the SMILES notation for 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

The canonical SMILES for 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide is Cc1ccc2c(c1)c1c(n2CC(CC(=O)NC(C)C)C(=O)NC(C)C)CCN(Cc2cccc(CNC(=O)C(C)(C)Cn3c4c(c5cc(C)ccc53)CN(C)CC4)c2)C1.

What is the InChIKey of 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

The InChIKey is PESITYCDIVREFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N7O3/c1-31(2)51-46(57)24-37(47(58)52-32(3)4)27-55-42-15-13-33(5)22-39(42)41-29-54(20-18-44(41)55)26-36-12-10-11-35(23-36)25-50-48(59)49(7,8)30-56-43-16-14-34(6)21-38(43)40-28-53(9)19-17-45(40)56/h10-16,21-23,31-32,37H,17-20,24-30H2,1-9H3,(H,50,59)(H,51,57)(H,52,58).

What are the key properties of 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide?

2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide has a molecular weight of 800.11 g/mol, XLogP of 7.16, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-[[[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropanoyl]amino]methyl]phenyl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N,N'-di(propan-2-yl)butanediamide is sourced from PubChem (CID 123460154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).