1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid

C23H17N3O4 — CID 5327687

IUPAC1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid
SMILESCn1cc(C2=C(c3cn(C)c4cc(C(=O)O)ccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C23H17N3O4/c1-25-10-15(13-5-3-4-6-17(13)25)19-20(22(28)24-21(19)27)16-11-26(2)18-9-12(23(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,29,30)(H,24,27,28)
InChIKeyBQVYRVFEBOGTBZ-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.94
Rot. Bonds3

About 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid

1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid (PubChem CID 5327687) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid
PubChem CID5327687
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid
SMILESCn1cc(C2=C(c3cn(C)c4cc(C(=O)O)ccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C23H17N3O4/c1-25-10-15(13-5-3-4-6-17(13)25)19-20(22(28)24-21(19)27)16-11-26(2)18-9-12(23(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,29,30)(H,24,27,28)
InChIKeyBQVYRVFEBOGTBZ-UHFFFAOYSA-N
XLogP2.94
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid (CID 5327687) is 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid is Cn1cc(C2=C(c3cn(C)c4cc(C(=O)O)ccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid?
The InChIKey is BQVYRVFEBOGTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-25-10-15(13-5-3-4-6-17(13)25)19-20(22(28)24-21(19)27)16-11-26(2)18-9-12(23(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,29,30)(H,24,27,28).
What are the key properties of 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid?
1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indole-6-carboxylic acid is sourced from PubChem (CID 5327687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).