2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione

C47H36N6O11 — CID 162089758

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCOc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1.Cc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1.O=C1NC(=O)c2cnccc21
InChIInChI=1S/C20H16N2O5.C20H16N2O4.C7H4N2O2/c1-27-12-6-7-16-15(9-12)11(10-21-16)8-17(20(25)26)22-18(23)13-4-2-3-5-14(13)19(22)24;1-11-6-7-16-15(8-11)12(10-21-16)9-17(20(25)26)22-18(23)13-4-2-3-5-14(13)19(22)24;10-6-4-1-2-8-3-5(4)7(11)9-6/h2-7,9-10,17,21H,8H2,1H3,(H,25,26);2-8,10,17,21H,9H2,1H3,(H,25,26);1-3H,(H,9,10,11)
InChIKeyZDLFLDFLWBDRSN-UHFFFAOYSA-N
MW860.84 g/mol
LogP5.20
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione

2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 162089758) has the molecular formula C47H36N6O11 and a molecular weight of 860.84 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID162089758
Molecular FormulaC47H36N6O11
Molecular Weight860.84 g/mol
Exact Mass860.24
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCOc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1.Cc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1.O=C1NC(=O)c2cnccc21
InChIInChI=1S/C20H16N2O5.C20H16N2O4.C7H4N2O2/c1-27-12-6-7-16-15(9-12)11(10-21-16)8-17(20(25)26)22-18(23)13-4-2-3-5-14(13)19(22)24;1-11-6-7-16-15(8-11)12(10-21-16)9-17(20(25)26)22-18(23)13-4-2-3-5-14(13)19(22)24;10-6-4-1-2-8-3-5(4)7(11)9-6/h2-7,9-10,17,21H,8H2,1H3,(H,25,26);2-8,10,17,21H,9H2,1H3,(H,25,26);1-3H,(H,9,10,11)
InChIKeyZDLFLDFLWBDRSN-UHFFFAOYSA-N
XLogP5.20
TPSA249.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.84
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid
CID 14991576
(2S)-2-[[4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 57404300
(2S)-3-(1H-indol-3-yl)-2-[[3-[2-(1H-indol-3-yl)ethoxy]-4-[6-[3-(1H-indol-3-yl)propanoylamino]hexanoylamino]benzoyl]amino]propanoic acid
CID 129908866
(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129908993
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70685875
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162672081
US9809574, Example 789
CID 121453333
US9809574, Example 577
CID 121453473
US9809574, Example 631
CID 121453559
2-[[2-[2-[4-[1-[2-[6-(carboxymethylcarbamoyl)-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-6-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid)
CID 44379901
decanoyl-Trp-Asn-Asp-Thr(1)-Gly-Orn(2)-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3R-Me)-Asp(Ph(2-NH2))-(1).H-DL-Trp(5-OMe)-(2)
CID 73348516
methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 90036055

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione (CID 162089758) is 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione is COc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1.Cc1ccc2[nH]cc(CC(C(=O)O)N3C(=O)c4ccccc4C3=O)c2c1.O=C1NC(=O)c2cnccc21.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is ZDLFLDFLWBDRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5.C20H16N2O4.C7H4N2O2/c1-27-12-6-7-16-15(9-12)11(10-21-16)8-17(20(25)26)22-18(23)13-4-2-3-5-14(13)19(22)24;1-11-6-7-16-15(8-11)12(10-21-16)9-17(20(25)26)22-18(23)13-4-2-3-5-14(13)19(22)24;10-6-4-1-2-8-3-5(4)7(11)9-6/h2-7,9-10,17,21H,8H2,1H3,(H,25,26);2-8,10,17,21H,9H2,1H3,(H,25,26);1-3H,(H,9,10,11).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione?
2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 860.84 g/mol, XLogP of 5.20, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-(1,3-dioxoisoindol-2-yl)-3-(5-methyl-1H-indol-3-yl)propanoic acid;pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 162089758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).