(2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide

C33H43N5O2 — CID 155562267

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide

(2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide (PubChem CID 155562267) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide
• PubChem CID: 155562267
• Molecular Formula: C33H43N5O2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.34
• IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide
• SMILES: COc1ccc2nc3c(c(NCCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3
• InChI: InChI=1S/C33H43N5O2/c1-40-24-16-17-31-27(21-24)32(26-13-7-9-15-30(26)38-31)35-18-10-4-2-3-5-11-19-36-33(39)28(34)20-23-22-37-29-14-8-6-12-25(23)29/h6,8,12,14,16-17,21-22,28,37H,2-5,7,9-11,13,15,18-20,34H2,1H3,(H,35,38)(H,36,39)/t28-/m0/s1
• InChIKey: BMKLRTWRKHBPOD-NDEPHWFRSA-N
• XLogP: 6.04
• TPSA: 105.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
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 (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide?

The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide (CID 155562267) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide?

The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide is COc1ccc2nc3c(c(NCCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.

What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide?

The InChIKey is BMKLRTWRKHBPOD-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-40-24-16-17-31-27(21-24)32(26-13-7-9-15-30(26)38-31)35-18-10-4-2-3-5-11-19-36-33(39)28(34)20-23-22-37-29-14-8-6-12-25(23)29/h6,8,12,14,16-17,21-22,28,37H,2-5,7,9-11,13,15,18-20,34H2,1H3,(H,35,38)(H,36,39)/t28-/m0/s1.

What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide?

(2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide has a molecular weight of 541.74 g/mol, XLogP of 6.04, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[8-[(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]propanamide is sourced from PubChem (CID 155562267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).