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

C35H39FN4O3 — CID 75241813

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

5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one (PubChem CID 75241813) has the molecular formula C35H39FN4O3 and a molecular weight of 582.72 g/mol. Its IUPAC name is 5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one
• PubChem CID: 75241813
• Molecular Formula: C35H39FN4O3
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.30
• IUPAC Name: 5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-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)cc2c(F)cccc21
• InChI: InChI=1S/C35H39FN4O3/c1-43-16-4-15-40-32-7-2-6-30(36)29(32)21-33(40)26-5-3-14-39(22-26)35(42)20-28(37)17-23-8-10-24(11-9-23)25-12-13-31-27(18-25)19-34(41)38-31/h2,6-13,18,21,26,28H,3-5,14-17,19-20,22,37H2,1H3,(H,38,41)
• InChIKey: UCHCWJWWMBKFSB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 89.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?

The IUPAC name of 5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one (CID 75241813) is 5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-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-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-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)cc2c(F)cccc21.

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

The InChIKey is UCHCWJWWMBKFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O3/c1-43-16-4-15-40-32-7-2-6-30(36)29(32)21-33(40)26-5-3-14-39(22-26)35(42)20-28(37)17-23-8-10-24(11-9-23)25-12-13-31-27(18-25)19-34(41)38-31/h2,6-13,18,21,26,28H,3-5,14-17,19-20,22,37H2,1H3,(H,38,41).

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

5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one has a molecular weight of 582.72 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 75241813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).