N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide

C31H38ClN5O — CID 11455392

About N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide

N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 11455392) has the molecular formula C31H38ClN5O and a molecular weight of 532.13 g/mol. Its IUPAC name is N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 11455392
• Molecular Formula: C31H38ClN5O
• Molecular Weight: 532.13 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide
• SMILES: CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
• InChI: InChI=1S/C31H38ClN5O/c1-37(18-6-16-33-30(38)15-12-22-21-35-27-10-4-2-8-24(22)27)19-7-17-34-31-25-9-3-5-11-28(25)36-29-20-23(32)13-14-26(29)31/h2,4,8,10,13-14,20-21,35H,3,5-7,9,11-12,15-19H2,1H3,(H,33,38)(H,34,36)
• InChIKey: ZNDUXFVNQAAWFO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.13
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide (CID 11455392) is N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide is CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2.

What is the InChIKey of N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is ZNDUXFVNQAAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O/c1-37(18-6-16-33-30(38)15-12-22-21-35-27-10-4-2-8-24(22)27)19-7-17-34-31-25-9-3-5-11-28(25)36-29-20-23(32)13-14-26(29)31/h2,4,8,10,13-14,20-21,35H,3,5-7,9,11-12,15-19H2,1H3,(H,33,38)(H,34,36).

What are the key properties of N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide?

N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 532.13 g/mol, XLogP of 6.12, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl-methylamino]propyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 11455392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).