1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione

C28H21N5O6 — CID 102528035

IUPAC1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione
SMILESCN1C(=O)C=C(C2(C3=C(/N=C4/C(=O)N(C)c5ccccc54)C(=O)N(C)C3=O)C(=O)N(C)c3ccccc32)C1=O
InChIInChI=1S/C28H21N5O6/c1-30-17-11-7-5-9-14(17)21(25(30)37)29-22-20(24(36)33(4)26(22)38)28(16-13-19(34)32(3)23(16)35)15-10-6-8-12-18(15)31(2)27(28)39/h5-13H,1-4H3/b29-21+
InChIKeyCGPDXVIHGFHFEK-XHLNEMQHSA-N
MW523.51 g/mol
LogP0.54
Rot. Bonds3

About 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione

1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione (PubChem CID 102528035) has the molecular formula C28H21N5O6 and a molecular weight of 523.51 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione
PubChem CID102528035
Molecular FormulaC28H21N5O6
Molecular Weight523.51 g/mol
Exact Mass523.15
IUPAC Name1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione
SMILESCN1C(=O)C=C(C2(C3=C(/N=C4/C(=O)N(C)c5ccccc54)C(=O)N(C)C3=O)C(=O)N(C)c3ccccc32)C1=O
InChIInChI=1S/C28H21N5O6/c1-30-17-11-7-5-9-14(17)21(25(30)37)29-22-20(24(36)33(4)26(22)38)28(16-13-19(34)32(3)23(16)35)15-10-6-8-12-18(15)31(2)27(28)39/h5-13H,1-4H3/b29-21+
InChIKeyCGPDXVIHGFHFEK-XHLNEMQHSA-N
XLogP0.54
TPSA127.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione (CID 102528035) is 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione is CN1C(=O)C=C(C2(C3=C(/N=C4/C(=O)N(C)c5ccccc54)C(=O)N(C)C3=O)C(=O)N(C)c3ccccc32)C1=O.
What is the InChIKey of 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione?
The InChIKey is CGPDXVIHGFHFEK-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H21N5O6/c1-30-17-11-7-5-9-14(17)21(25(30)37)29-22-20(24(36)33(4)26(22)38)28(16-13-19(34)32(3)23(16)35)15-10-6-8-12-18(15)31(2)27(28)39/h5-13H,1-4H3/b29-21+.
What are the key properties of 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione?
1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione has a molecular weight of 523.51 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-methyl-3-(1-methyl-2,5-dioxopyrrol-3-yl)-2-oxoindol-3-yl]-4-[(1-methyl-2-oxoindol-3-ylidene)amino]pyrrole-2,5-dione is sourced from PubChem (CID 102528035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).