(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide

C32H39N5O2 — CID 118717434

About (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide (PubChem CID 118717434) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
• PubChem CID: 118717434
• Molecular Formula: C32H39N5O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.31
• IUPAC Name: (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
• InChI: InChI=1S/C32H39N5O2/c1-22(38)36-30(20-23-21-35-27-15-7-4-12-24(23)27)32(39)34-19-11-3-2-10-18-33-31-25-13-5-8-16-28(25)37-29-17-9-6-14-26(29)31/h4-5,7-8,12-13,15-16,21,30,35H,2-3,6,9-11,14,17-20H2,1H3,(H,33,37)(H,34,39)(H,36,38)/t30-/m0/s1
• InChIKey: PVXRLGDBKZOULP-PMERELPUSA-N
• XLogP: 5.43
• TPSA: 98.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.43
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-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?

The IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide (CID 118717434) is (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide.

What is the SMILES notation for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?

The canonical SMILES for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.

What is the InChIKey of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?

The InChIKey is PVXRLGDBKZOULP-PMERELPUSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-22(38)36-30(20-23-21-35-27-15-7-4-12-24(23)27)32(39)34-19-11-3-2-10-18-33-31-25-13-5-8-16-28(25)37-29-17-9-6-14-26(29)31/h4-5,7-8,12-13,15-16,21,30,35H,2-3,6,9-11,14,17-20H2,1H3,(H,33,37)(H,34,39)(H,36,38)/t30-/m0/s1.

What are the key properties of (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide has a molecular weight of 525.70 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide is sourced from PubChem (CID 118717434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).