5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one

C35H41N5O3 — CID 66786386

About 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one

5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one (PubChem CID 66786386) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one
• PubChem CID: 66786386
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• IUPAC Name: 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5c(c4)CC(=O)N5)cc3)C2)nc2c(C)cccc21
• InChI: InChI=1S/C35H41N5O3/c1-23-6-3-8-31-34(23)38-35(40(31)16-5-17-43-2)27-7-4-15-39(22-27)33(42)21-29(36)18-24-9-11-25(12-10-24)26-13-14-30-28(19-26)20-32(41)37-30/h3,6,8-14,19,27,29H,4-5,7,15-18,20-22,36H2,1-2H3,(H,37,41)
• InChIKey: JPYKIMXBTSMUAU-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?

The IUPAC name of 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one (CID 66786386) is 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc5c(c4)CC(=O)N5)cc3)C2)nc2c(C)cccc21.

What is the InChIKey of 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?

The InChIKey is JPYKIMXBTSMUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-23-6-3-8-31-34(23)38-35(40(31)16-5-17-43-2)27-7-4-15-39(22-27)33(42)21-29(36)18-24-9-11-25(12-10-24)26-13-14-30-28(19-26)20-32(41)37-30/h3,6,8-14,19,27,29H,4-5,7,15-18,20-22,36H2,1-2H3,(H,37,41).

What are the key properties of 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?

5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one has a molecular weight of 579.75 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-4-methylbenzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 66786386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).