3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

C70H47IN6O7 — CID 157362678

About 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione

3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 157362678) has the molecular formula C70H47IN6O7 and a molecular weight of 1211.08 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
• PubChem CID: 157362678
• Molecular Formula: C70H47IN6O7
• Molecular Weight: 1211.08 g/mol
• Exact Mass: 1210.26
• IUPAC Name: 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
• SMILES: Cc1[nH]c2ccccc2c1-c1c(-c2cn(C)c3ccccc23)c(=O)c1=O.Cn1cc(-c2c(-c3c(-c4ccccc4)[nH]c4ccccc34)c(=O)c2=O)c2ccccc21.O=c1c(-c2c[nH]c3ccc(I)cc23)c(-c2c[nH]c3ccc(CO)cc23)c1=O
• InChI: InChI=1S/C27H18N2O2.C22H16N2O2.C21H13IN2O3/c1-29-15-19(17-11-6-8-14-21(17)29)23-24(27(31)26(23)30)22-18-12-5-7-13-20(18)28-25(22)16-9-3-2-4-10-16;1-12-18(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;22-11-2-4-17-13(6-11)15(8-24-17)19-18(20(26)21(19)27)14-7-23-16-3-1-10(9-25)5-12(14)16/h2-15,28H,1H3;3-11,23H,1-2H3;1-8,23-25H,9H2
• InChIKey: BIUZLDQELKTQOH-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 195.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.08
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (CID 157362678) is 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is Cc1[nH]c2ccccc2c1-c1c(-c2cn(C)c3ccccc23)c(=O)c1=O.Cn1cc(-c2c(-c3c(-c4ccccc4)[nH]c4ccccc34)c(=O)c2=O)c2ccccc21.O=c1c(-c2c[nH]c3ccc(I)cc23)c(-c2c[nH]c3ccc(CO)cc23)c1=O.

What is the InChIKey of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?

The InChIKey is BIUZLDQELKTQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2.C22H16N2O2.C21H13IN2O3/c1-29-15-19(17-11-6-8-14-21(17)29)23-24(27(31)26(23)30)22-18-12-5-7-13-20(18)28-25(22)16-9-3-2-4-10-16;1-12-18(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;22-11-2-4-17-13(6-11)15(8-24-17)19-18(20(26)21(19)27)14-7-23-16-3-1-10(9-25)5-12(14)16/h2-15,28H,1H3;3-11,23H,1-2H3;1-8,23-25H,9H2.

What are the key properties of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?

3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 1211.08 g/mol, XLogP of 12.83, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(5-iodo-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;3-(1-methylindol-3-yl)-4-(2-phenyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 157362678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).