5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione

C33H21N3O6 — CID 164938906

IUPAC5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(-c3cc(-c4ccc5c(c4)C(=O)C(=O)N5C)cc(-c4ccc5c(c4)C(=O)C(=O)N5C)c3)ccc21
InChIInChI=1S/C33H21N3O6/c1-34-25-7-4-16(13-22(25)28(37)31(34)40)19-10-20(17-5-8-26-23(14-17)29(38)32(41)35(26)2)12-21(11-19)18-6-9-27-24(15-18)30(39)33(42)36(27)3/h4-15H,1-3H3
InChIKeyCNPUQQAITATSJS-UHFFFAOYSA-N
MW555.55 g/mol
LogP4.16
Rot. Bonds3

About 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione

5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione (PubChem CID 164938906) has the molecular formula C33H21N3O6 and a molecular weight of 555.55 g/mol. Its IUPAC name is 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione.

Molecular Properties

Compound Name5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione
PubChem CID164938906
Molecular FormulaC33H21N3O6
Molecular Weight555.55 g/mol
Exact Mass555.14
IUPAC Name5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc(-c3cc(-c4ccc5c(c4)C(=O)C(=O)N5C)cc(-c4ccc5c(c4)C(=O)C(=O)N5C)c3)ccc21
InChIInChI=1S/C33H21N3O6/c1-34-25-7-4-16(13-22(25)28(37)31(34)40)19-10-20(17-5-8-26-23(14-17)29(38)32(41)35(26)2)12-21(11-19)18-6-9-27-24(15-18)30(39)33(42)36(27)3/h4-15H,1-3H3
InChIKeyCNPUQQAITATSJS-UHFFFAOYSA-N
XLogP4.16
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione?
The IUPAC name of 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione (CID 164938906) is 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione.
What is the SMILES notation for 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione?
The canonical SMILES for 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione is CN1C(=O)C(=O)c2cc(-c3cc(-c4ccc5c(c4)C(=O)C(=O)N5C)cc(-c4ccc5c(c4)C(=O)C(=O)N5C)c3)ccc21.
What is the InChIKey of 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione?
The InChIKey is CNPUQQAITATSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O6/c1-34-25-7-4-16(13-22(25)28(37)31(34)40)19-10-20(17-5-8-26-23(14-17)29(38)32(41)35(26)2)12-21(11-19)18-6-9-27-24(15-18)30(39)33(42)36(27)3/h4-15H,1-3H3.
What are the key properties of 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione?
5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione has a molecular weight of 555.55 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(1-methyl-2,3-dioxoindol-5-yl)phenyl]-1-methylindole-2,3-dione is sourced from PubChem (CID 164938906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).