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

C22H16N2O3 — CID 135210331

IUPAC3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1[nH]c2ccccc2c1-c1c(-c2c[nH]c3ccc(CO)cc23)c(=O)c1=O
InChIInChI=1S/C22H16N2O3/c1-11-18(13-4-2-3-5-17(13)24-11)20-19(21(26)22(20)27)15-9-23-16-7-6-12(10-25)8-14(15)16/h2-9,23-25H,10H2,1H3
InChIKeyPVAKKIZHNCKCPA-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.38
Rot. Bonds3

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

3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 135210331) 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-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID135210331
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1[nH]c2ccccc2c1-c1c(-c2c[nH]c3ccc(CO)cc23)c(=O)c1=O
InChIInChI=1S/C22H16N2O3/c1-11-18(13-4-2-3-5-17(13)24-11)20-19(21(26)22(20)27)15-9-23-16-7-6-12(10-25)8-14(15)16/h2-9,23-25H,10H2,1H3
InChIKeyPVAKKIZHNCKCPA-UHFFFAOYSA-N
XLogP3.38
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.38
H-Bond Donors ≤ 53
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-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione (CID 135210331) is 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is Cc1[nH]c2ccccc2c1-c1c(-c2c[nH]c3ccc(CO)cc23)c(=O)c1=O.
What is the InChIKey of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is PVAKKIZHNCKCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3/c1-11-18(13-4-2-3-5-17(13)24-11)20-19(21(26)22(20)27)15-9-23-16-7-6-12(10-25)8-14(15)16/h2-9,23-25H,10H2,1H3.
What are the key properties of 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione?
3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 356.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(2-methyl-1H-indol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 135210331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).