(2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride

C28H34Cl3N5O — CID 155554767

About (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride

(2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride (PubChem CID 155554767) has the molecular formula C28H34Cl3N5O and a molecular weight of 562.97 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
• PubChem CID: 155554767
• Molecular Formula: C28H34Cl3N5O
• Molecular Weight: 562.97 g/mol
• Exact Mass: 561.18
• IUPAC Name: (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride
• SMILES: Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
• InChI: InChI=1S/C28H32ClN5O.2ClH/c29-19-11-12-22-26(16-19)34-25-10-4-2-8-21(25)27(22)31-13-5-6-14-32-28(35)23(30)15-18-17-33-24-9-3-1-7-20(18)24;;/h1,3,7,9,11-12,16-17,23,33H,2,4-6,8,10,13-15,30H2,(H,31,34)(H,32,35);2*1H/t23-;;/m0../s1
• InChIKey: QFAMIFGKRGUSHP-IFUPQEAVSA-N
• XLogP: 5.97
• TPSA: 95.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.97
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
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 (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride?

The IUPAC name of (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride (CID 155554767) is (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride.

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

The canonical SMILES for (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride is Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2.

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

The InChIKey is QFAMIFGKRGUSHP-IFUPQEAVSA-N. The full InChI is InChI=1S/C28H32ClN5O.2ClH/c29-19-11-12-22-26(16-19)34-25-10-4-2-8-21(25)27(22)31-13-5-6-14-32-28(35)23(30)15-18-17-33-24-9-3-1-7-20(18)24;;/h1,3,7,9,11-12,16-17,23,33H,2,4-6,8,10,13-15,30H2,(H,31,34)(H,32,35);2*1H/t23-;;/m0../s1.

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

(2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride has a molecular weight of 562.97 g/mol, XLogP of 5.97, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-3-(1H-indol-3-yl)propanamide;dihydrochloride is sourced from PubChem (CID 155554767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).