methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate

C30H36N4O2 — CID 177378456

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H36N4O2/c1-36-30(35)28(19-21-20-33-25-14-6-3-11-22(21)25)31-17-9-2-10-18-32-29-23-12-4-7-15-26(23)34-27-16-8-5-13-24(27)29/h3-4,6-7,11-12,14-15,20,28,31,33H,2,5,8-10,13,16-19H2,1H3,(H,32,34)/t28-/m0/s1
InChIKeySXKJXCOIPWGDJM-NDEPHWFRSA-N
MW484.64 g/mol
LogP5.55
Rot. Bonds11

About methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate (PubChem CID 177378456) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate
PubChem CID177378456
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H36N4O2/c1-36-30(35)28(19-21-20-33-25-14-6-3-11-22(21)25)31-17-9-2-10-18-32-29-23-12-4-7-15-26(23)34-27-16-8-5-13-24(27)29/h3-4,6-7,11-12,14-15,20,28,31,33H,2,5,8-10,13,16-19H2,1H3,(H,32,34)/t28-/m0/s1
InChIKeySXKJXCOIPWGDJM-NDEPHWFRSA-N
XLogP5.55
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate (CID 177378456) is methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate?
The InChIKey is SXKJXCOIPWGDJM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-36-30(35)28(19-21-20-33-25-14-6-3-11-22(21)25)31-17-9-2-10-18-32-29-23-12-4-7-15-26(23)34-27-16-8-5-13-24(27)29/h3-4,6-7,11-12,14-15,20,28,31,33H,2,5,8-10,13,16-19H2,1H3,(H,32,34)/t28-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate has a molecular weight of 484.64 g/mol, XLogP of 5.55, 11 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-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propanoate is sourced from PubChem (CID 177378456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).