1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one

C31H41N5O3 — CID 75242008

About 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one

1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one (PubChem CID 75242008) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one
• PubChem CID: 75242008
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(N4CCNC4=O)cc3)C2)c(C)c2ccccc21
• InChI: InChI=1S/C31H41N5O3/c1-22-27-8-3-4-9-28(27)36(16-6-18-39-2)30(22)24-7-5-15-34(21-24)29(37)20-25(32)19-23-10-12-26(13-11-23)35-17-14-33-31(35)38/h3-4,8-13,24-25H,5-7,14-21,32H2,1-2H3,(H,33,38)
• InChIKey: MJXALMQKTPBHNM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.18
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 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one?

The IUPAC name of 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one (CID 75242008) is 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one.

What is the SMILES notation for 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one?

The canonical SMILES for 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(N4CCNC4=O)cc3)C2)c(C)c2ccccc21.

What is the InChIKey of 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one?

The InChIKey is MJXALMQKTPBHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-22-27-8-3-4-9-28(27)36(16-6-18-39-2)30(22)24-7-5-15-34(21-24)29(37)20-25(32)19-23-10-12-26(13-11-23)35-17-14-33-31(35)38/h3-4,8-13,24-25H,5-7,14-21,32H2,1-2H3,(H,33,38).

What are the key properties of 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one?

1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one has a molecular weight of 531.70 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 75242008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).