3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

C22H16N2O2 — CID 126480685

IUPAC3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1[nH]c2ccccc2c1-c1c(-c2cn(C)c3ccccc23)c(=O)c1=O
InChIInChI=1S/C22H16N2O2/c1-12-18(14-8-3-5-9-16(14)23-12)20-19(21(25)22(20)26)15-11-24(2)17-10-6-4-7-13(15)17/h3-11,23H,1-2H3
InChIKeyPYPPWPCBQKVODA-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.90
Rot. Bonds2

About 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 126480685) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID126480685
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1[nH]c2ccccc2c1-c1c(-c2cn(C)c3ccccc23)c(=O)c1=O
InChIInChI=1S/C22H16N2O2/c1-12-18(14-8-3-5-9-16(14)23-12)20-19(21(25)22(20)26)15-11-24(2)17-10-6-4-7-13(15)17/h3-11,23H,1-2H3
InChIKeyPYPPWPCBQKVODA-UHFFFAOYSA-N
XLogP3.90
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (CID 126480685) is 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is Cc1[nH]c2ccccc2c1-c1c(-c2cn(C)c3ccccc23)c(=O)c1=O.
What is the InChIKey of 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is PYPPWPCBQKVODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c1-12-18(14-8-3-5-9-16(14)23-12)20-19(21(25)22(20)26)15-11-24(2)17-10-6-4-7-13(15)17/h3-11,23H,1-2H3.
What are the key properties of 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 340.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-3-yl)-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 126480685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).