methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate

C25H21N3O5 — CID 143645845

IUPACmethyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccc(C#CCCC(N)=O)cc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5/c1-33-25(32)21(28-23(30)17-7-3-4-8-18(17)24(28)31)13-16-14-27-20-11-10-15(12-19(16)20)6-2-5-9-22(26)29/h3-4,7-8,10-12,14,21,27H,5,9,13H2,1H3,(H2,26,29)
InChIKeyJFXWLJIVVWNVSD-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.17
Rot. Bonds6

About methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate

methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 143645845) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID143645845
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccc(C#CCCC(N)=O)cc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H21N3O5/c1-33-25(32)21(28-23(30)17-7-3-4-8-18(17)24(28)31)13-16-14-27-20-11-10-15(12-19(16)20)6-2-5-9-22(26)29/h3-4,7-8,10-12,14,21,27H,5,9,13H2,1H3,(H2,26,29)
InChIKeyJFXWLJIVVWNVSD-UHFFFAOYSA-N
XLogP2.17
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid
CID 59808943
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoate
CID 24936412
2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355
methyl (2S)-2-[4-(2-aminoethoxy)-1,3-dioxoisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 156634951
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid
CID 74368358
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
methyl (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-oxo-2-propan-2-yl-2,3-dihydropyridin-1-yl]propanoate
CID 15011785

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 143645845) is methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccc(C#CCCC(N)=O)cc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is JFXWLJIVVWNVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-33-25(32)21(28-23(30)17-7-3-4-8-18(17)24(28)31)13-16-14-27-20-11-10-15(12-19(16)20)6-2-5-9-22(26)29/h3-4,7-8,10-12,14,21,27H,5,9,13H2,1H3,(H2,26,29).
What are the key properties of methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate?
methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 443.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 143645845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).