3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione

C20H16ClN3O2 — CID 155328395

IUPAC3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc2c(c1)c(Nc1c(Nc3ccc(Cl)cc3)c(=O)c1=O)cn2C
InChIInChI=1S/C20H16ClN3O2/c1-11-3-8-16-14(9-11)15(10-24(16)2)23-18-17(19(25)20(18)26)22-13-6-4-12(21)5-7-13/h3-10,22-23H,1-2H3
InChIKeyCPCCSUNNDGEZQQ-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.22
Rot. Bonds4

About 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione

3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 155328395) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID155328395
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc2c(c1)c(Nc1c(Nc3ccc(Cl)cc3)c(=O)c1=O)cn2C
InChIInChI=1S/C20H16ClN3O2/c1-11-3-8-16-14(9-11)15(10-24(16)2)23-18-17(19(25)20(18)26)22-13-6-4-12(21)5-7-13/h3-10,22-23H,1-2H3
InChIKeyCPCCSUNNDGEZQQ-UHFFFAOYSA-N
XLogP4.22
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(4-chlorophenyl)-1,6-dimethylquinolin-4-one
CID 166443945
3-(2-bromo-4-methylanilino)-4-(4-chlorophenyl)cyclobut-3-ene-1,2-dione
CID 20917275
1,5-dimethylindole-3-carbaldehyde
CID 1419073
1,6-dimethylquinolin-4-one;ethane
CID 144950018
N,1,5-trimethylindole-3-carboxamide
CID 25149961
2,6-dichloro-4-methyl-N-(4-methylphenyl)aniline
CID 11369120
6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 163335716
N-(4-chlorophenyl)-2-(6-methyl-4-oxoquinolin-1-yl)acetamide
CID 100741578
3-(1,5-dimethylindol-3-yl)sulfanyl-1,5-dimethylindole
CID 138983603
3-(4-bromophenyl)-1,6-dimethylquinolin-4-one
CID 166443946
ethane;3-fluoro-1,5-dimethylindole;propane
CID 176703204
3-dimethylphosphoryl-1,5-dimethylindole
CID 170792902

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione (CID 155328395) is 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione is Cc1ccc2c(c1)c(Nc1c(Nc3ccc(Cl)cc3)c(=O)c1=O)cn2C.
What is the InChIKey of 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is CPCCSUNNDGEZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-11-3-8-16-14(9-11)15(10-24(16)2)23-18-17(19(25)20(18)26)22-13-6-4-12(21)5-7-13/h3-10,22-23H,1-2H3.
What are the key properties of 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione?
3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 365.82 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-4-[(1,5-dimethylindol-3-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155328395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).