5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid

C25H20N2O6 — CID 59808943

IUPAC5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid
SMILESCOC(=O)[C@H](Cc1c[nH]c2cc(C#CCCC(=O)O)ccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20N2O6/c1-33-25(32)21(27-23(30)18-7-3-4-8-19(18)24(27)31)13-16-14-26-20-12-15(10-11-17(16)20)6-2-5-9-22(28)29/h3-4,7-8,10-12,14,21,26H,5,9,13H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyIGTHKEYLSQGSLV-NRFANRHFSA-N
MW444.44 g/mol
LogP2.76
Rot. Bonds6

About 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid

5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid (PubChem CID 59808943) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid
PubChem CID59808943
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid
SMILESCOC(=O)[C@H](Cc1c[nH]c2cc(C#CCCC(=O)O)ccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20N2O6/c1-33-25(32)21(27-23(30)18-7-3-4-8-19(18)24(27)31)13-16-14-26-20-12-15(10-11-17(16)20)6-2-5-9-22(28)29/h3-4,7-8,10-12,14,21,26H,5,9,13H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyIGTHKEYLSQGSLV-NRFANRHFSA-N
XLogP2.76
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.76
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

methyl 3-[5-(5-amino-5-oxopent-1-ynyl)-1H-indol-3-yl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 143645845
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
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
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
2-(1,3-dioxoisoindol-2-yl)-3-[5-[5-(hydroxyamino)-5-oxopentyl]-1H-indol-3-yl]propanoic acid
CID 74368358
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid?
The IUPAC name of 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid (CID 59808943) is 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid.
What is the SMILES notation for 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid?
The canonical SMILES for 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid is COC(=O)[C@H](Cc1c[nH]c2cc(C#CCCC(=O)O)ccc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid?
The InChIKey is IGTHKEYLSQGSLV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-33-25(32)21(27-23(30)18-7-3-4-8-19(18)24(27)31)13-16-14-26-20-12-15(10-11-17(16)20)6-2-5-9-22(28)29/h3-4,7-8,10-12,14,21,26H,5,9,13H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid?
5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid has a molecular weight of 444.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]-1H-indol-6-yl]pent-4-ynoic acid is sourced from PubChem (CID 59808943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).