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

C22H16N2O3 — CID 135210332

IUPAC3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCn1cc(-c2c(-c3c[nH]c4ccc(CO)cc34)c(=O)c2=O)c2ccccc21
InChIInChI=1S/C22H16N2O3/c1-24-10-16(13-4-2-3-5-18(13)24)20-19(21(26)22(20)27)15-9-23-17-7-6-12(11-25)8-14(15)17/h2-10,23,25H,11H2,1H3
InChIKeyUXYDCYHRVWHCQV-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.08
Rot. Bonds3

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

3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 135210332) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID135210332
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCn1cc(-c2c(-c3c[nH]c4ccc(CO)cc34)c(=O)c2=O)c2ccccc21
InChIInChI=1S/C22H16N2O3/c1-24-10-16(13-4-2-3-5-18(13)24)20-19(21(26)22(20)27)15-9-23-17-7-6-12(11-25)8-14(15)17/h2-10,23,25H,11H2,1H3
InChIKeyUXYDCYHRVWHCQV-UHFFFAOYSA-N
XLogP3.08
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione (CID 135210332) is 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione is Cn1cc(-c2c(-c3c[nH]c4ccc(CO)cc34)c(=O)c2=O)c2ccccc21.
What is the InChIKey of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is UXYDCYHRVWHCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-24-10-16(13-4-2-3-5-18(13)24)20-19(21(26)22(20)27)15-9-23-17-7-6-12(11-25)8-14(15)17/h2-10,23,25H,11H2,1H3.
What are the key properties of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione?
3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 356.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135210332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).