methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate

C31H38N4O2 — CID 177378457

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H38N4O2/c1-37-31(36)29(20-22-21-34-26-15-7-4-12-23(22)26)32-18-10-2-3-11-19-33-30-24-13-5-8-16-27(24)35-28-17-9-6-14-25(28)30/h4-5,7-8,12-13,15-16,21,29,32,34H,2-3,6,9-11,14,17-20H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeyRZEDLBYZLHTYNU-LJAQVGFWSA-N
MW498.67 g/mol
LogP5.94
Rot. Bonds12

About methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate (PubChem CID 177378457) has the molecular formula C31H38N4O2 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate
PubChem CID177378457
Molecular FormulaC31H38N4O2
Molecular Weight498.67 g/mol
Exact Mass498.30
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C31H38N4O2/c1-37-31(36)29(20-22-21-34-26-15-7-4-12-23(22)26)32-18-10-2-3-11-19-33-30-24-13-5-8-16-27(24)35-28-17-9-6-14-25(28)30/h4-5,7-8,12-13,15-16,21,29,32,34H,2-3,6,9-11,14,17-20H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeyRZEDLBYZLHTYNU-LJAQVGFWSA-N
XLogP5.94
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate (CID 177378457) is methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate?
The InChIKey is RZEDLBYZLHTYNU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H38N4O2/c1-37-31(36)29(20-22-21-34-26-15-7-4-12-23(22)26)32-18-10-2-3-11-19-33-30-24-13-5-8-16-27(24)35-28-17-9-6-14-25(28)30/h4-5,7-8,12-13,15-16,21,29,32,34H,2-3,6,9-11,14,17-20H2,1H3,(H,33,35)/t29-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate has a molecular weight of 498.67 g/mol, XLogP of 5.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]propanoate is sourced from PubChem (CID 177378457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).