2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide

C38H42N4O5 — CID 91207748

About 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide

2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide (PubChem CID 91207748) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide
• PubChem CID: 91207748
• Molecular Formula: C38H42N4O5
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.32
• IUPAC Name: 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide
• SMILES: COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(C(=O)c1cccc(CN3CCN(c4ccccc4OC(C)C)CC3)c1)CC2
• InChI: InChI=1S/C38H42N4O5/c1-26(2)47-33-12-6-5-11-31(33)41-21-19-40(20-22-41)25-27-9-7-10-29(23-27)38(44)42-18-17-28-15-16-30(24-32(28)42)39-37(43)36-34(45-3)13-8-14-35(36)46-4/h5-16,23-24,26H,17-22,25H2,1-4H3,(H,39,43)
• InChIKey: PUGHHBPDDOUQRS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide?

The IUPAC name of 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide (CID 91207748) is 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide.

What is the SMILES notation for 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide?

The canonical SMILES for 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide is COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(C(=O)c1cccc(CN3CCN(c4ccccc4OC(C)C)CC3)c1)CC2.

What is the InChIKey of 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide?

The InChIKey is PUGHHBPDDOUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O5/c1-26(2)47-33-12-6-5-11-31(33)41-21-19-40(20-22-41)25-27-9-7-10-29(23-27)38(44)42-18-17-28-15-16-30(24-32(28)42)39-37(43)36-34(45-3)13-8-14-35(36)46-4/h5-16,23-24,26H,17-22,25H2,1-4H3,(H,39,43).

What are the key properties of 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide?

2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide has a molecular weight of 634.78 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethoxy-N-[1-[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]benzoyl]-2,3-dihydroindol-6-yl]benzamide is sourced from PubChem (CID 91207748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).