3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

C22H21NO2 — CID 92723325

IUPAC3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N3c4ccccc4C[C@@H]3C)c(=O)c2=O)cc1C
InChIInChI=1S/C22H21NO2/c1-12-9-14(3)17(10-13(12)2)19-20(22(25)21(19)24)23-15(4)11-16-7-5-6-8-18(16)23/h5-10,15H,11H2,1-4H3/t15-/m0/s1
InChIKeyCAQVZPDPBUEASJ-HNNXBMFYSA-N
MW331.42 g/mol
LogP3.96
Rot. Bonds2

About 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione

3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 92723325) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID92723325
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(C)c(-c2c(N3c4ccccc4C[C@@H]3C)c(=O)c2=O)cc1C
InChIInChI=1S/C22H21NO2/c1-12-9-14(3)17(10-13(12)2)19-20(22(25)21(19)24)23-15(4)11-16-7-5-6-8-18(16)23/h5-10,15H,11H2,1-4H3/t15-/m0/s1
InChIKeyCAQVZPDPBUEASJ-HNNXBMFYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)benzaldehyde
CID 63051201
2-methyl-1-(4-phenylphenyl)-2,3-dihydroindole
CID 20685477
(7S)-4,7-dimethyl-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 27261997
5-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
CID 80631271
3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 63511241
7-methyl-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51727342
[4,6-dimethyl-2-(2-methyl-2,3-dihydroindol-1-yl)-3-pyridinyl]methanol
CID 61252422
1-(2-chloro-5-methylpyrimidin-4-yl)-2-methyl-2,3-dihydroindole
CID 79075954
1-[4-(chloromethyl)-3-methylphenyl]-2-methyl-2,3-dihydroindole
CID 63540213
2-[3,5-difluoro-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanamine
CID 63784738
3-(2-methyl-2,3-dihydroindol-1-yl)quinoxalin-2-amine
CID 102985070
2-methyl-1-(4-nitrophenyl)-2,3-dihydroindole
CID 102141492

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione (CID 92723325) is 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is Cc1cc(C)c(-c2c(N3c4ccccc4C[C@@H]3C)c(=O)c2=O)cc1C.
What is the InChIKey of 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is CAQVZPDPBUEASJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-12-9-14(3)17(10-13(12)2)19-20(22(25)21(19)24)23-15(4)11-16-7-5-6-8-18(16)23/h5-10,15H,11H2,1-4H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione?
3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 331.42 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-4-(2,4,5-trimethylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 92723325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).