3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione

C24H20N2O2 — CID 126480670

IUPAC3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1c(-c2c(-c3c(C)n(C)c4ccccc34)c(=O)c2=O)c2ccccc2n1C
InChIInChI=1S/C24H20N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-22(24(28)23(21)27)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12H,1-4H3
InChIKeyOTCDUSQZUFUOPC-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.22
Rot. Bonds2

About 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione

3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione (PubChem CID 126480670) has the molecular formula C24H20N2O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione
PubChem CID126480670
Molecular FormulaC24H20N2O2
Molecular Weight368.44 g/mol
Exact Mass368.15
IUPAC Name3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione
SMILESCc1c(-c2c(-c3c(C)n(C)c4ccccc34)c(=O)c2=O)c2ccccc2n1C
InChIInChI=1S/C24H20N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-22(24(28)23(21)27)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12H,1-4H3
InChIKeyOTCDUSQZUFUOPC-UHFFFAOYSA-N
XLogP4.22
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-dimethylindol-3-yl)phenol
CID 82039937
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CID 101396833
ethane;1,2,3-trimethylindole
CID 91590745
8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one
CID 167125984
1,2-dimethyl-3-(1-methylsulfonylimidazol-2-yl)indole
CID 110539127
3-(1,2-dimethylindol-3-yl)-4-(2,4,5-trimethylthiophen-3-yl)furan-2,5-dione
CID 11772955
[2-(1,2-dimethylindol-3-yl)phenyl]methanol
CID 143270609
1,2-dimethylindole-3-sulfonyl fluoride
CID 82287934
3-[1-(benzenesulfonyl)imidazol-2-yl]-1,2-dimethylindole
CID 110535784
3-iodo-1,2-dimethylindole
CID 19093282
3-(cyclohexen-1-yl)-1,2-dimethylindole
CID 15619846

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione (CID 126480670) is 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione is Cc1c(-c2c(-c3c(C)n(C)c4ccccc34)c(=O)c2=O)c2ccccc2n1C.
What is the InChIKey of 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is OTCDUSQZUFUOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2/c1-13-19(15-9-5-7-11-17(15)25(13)3)21-22(24(28)23(21)27)20-14(2)26(4)18-12-8-6-10-16(18)20/h5-12H,1-4H3.
What are the key properties of 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione?
3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 368.44 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1,2-dimethylindol-3-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 126480670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).