3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione

C21H17NO5 — CID 52937996

IUPAC3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1cc(-c2c(-c3ccc4[nH]ccc4c3)c(=O)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H17NO5/c1-25-15-9-13(10-16(26-2)21(15)27-3)18-17(19(23)20(18)24)12-4-5-14-11(8-12)6-7-22-14/h4-10,22H,1-3H3
InChIKeyINTLVOCGDBFKDJ-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.12
Rot. Bonds5

About 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione

3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 52937996) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID52937996
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESCOc1cc(-c2c(-c3ccc4[nH]ccc4c3)c(=O)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H17NO5/c1-25-15-9-13(10-16(26-2)21(15)27-3)18-17(19(23)20(18)24)12-4-5-14-11(8-12)6-7-22-14/h4-10,22H,1-3H3
InChIKeyINTLVOCGDBFKDJ-UHFFFAOYSA-N
XLogP3.12
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione (CID 52937996) is 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione is COc1cc(-c2c(-c3ccc4[nH]ccc4c3)c(=O)c2=O)cc(OC)c1OC.
What is the InChIKey of 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is INTLVOCGDBFKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-25-15-9-13(10-16(26-2)21(15)27-3)18-17(19(23)20(18)24)12-4-5-14-11(8-12)6-7-22-14/h4-10,22H,1-3H3.
What are the key properties of 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione?
3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 363.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 52937996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).