N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide

C32H39ClN4O — CID 11249560

About N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide

N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide (PubChem CID 11249560) has the molecular formula C32H39ClN4O and a molecular weight of 531.10 g/mol. Its IUPAC name is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide
• PubChem CID: 11249560
• Molecular Formula: C32H39ClN4O
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.28
• IUPAC Name: N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-3-(1H-indol-3-yl)propanamide
• SMILES: C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NCCCCCCCCNC(=O)CCC4=CNC5=CC=CC=C54
• InChI: InChI=1S/C32H39ClN4O/c33-24-16-17-27-30(21-24)37-29-14-8-6-12-26(29)32(27)35-20-10-4-2-1-3-9-19-34-31(38)18-15-23-22-36-28-13-7-5-11-25(23)28/h5,7,11,13,16-17,21-22,36H,1-4,6,8-10,12,14-15,18-20H2,(H,34,38)(H,35,37)
• InChIKey: CANCFHBYJYSQSR-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 69.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: 722

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide?

The IUPAC name of N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide (CID 11249560) is N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide?

The canonical SMILES for N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide is C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NCCCCCCCCNC(=O)CCC4=CNC5=CC=CC=C54.

What is the InChIKey of N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide?

The InChIKey is CANCFHBYJYSQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O/c33-24-16-17-27-30(21-24)37-29-14-8-6-12-26(29)32(27)35-20-10-4-2-1-3-9-19-34-31(38)18-15-23-22-36-28-13-7-5-11-25(23)28/h5,7,11,13,16-17,21-22,36H,1-4,6,8-10,12,14-15,18-20H2,(H,34,38)(H,35,37).

What are the key properties of N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide?

N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide has a molecular weight of 531.10 g/mol, XLogP of 7.90, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide is sourced from PubChem (CID 11249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).