4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid

C21H23NO3 — CID 110447520

IUPAC4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid
SMILESCC(=O)N1CCc2cc(-c3ccc(CC(C)CC(=O)O)cc3)ccc21
InChIInChI=1S/C21H23NO3/c1-14(12-21(24)25)11-16-3-5-17(6-4-16)18-7-8-20-19(13-18)9-10-22(20)15(2)23/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)
InChIKeyROALOOFMBMNRGK-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.92
Rot. Bonds5

About 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid

4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid (PubChem CID 110447520) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid
PubChem CID110447520
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid
SMILESCC(=O)N1CCc2cc(-c3ccc(CC(C)CC(=O)O)cc3)ccc21
InChIInChI=1S/C21H23NO3/c1-14(12-21(24)25)11-16-3-5-17(6-4-16)18-7-8-20-19(13-18)9-10-22(20)15(2)23/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)
InChIKeyROALOOFMBMNRGK-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid 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

1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-2-one
CID 82540699
4-(1-acetyl-2,3-dihydroindol-5-yl)-3-(methylamino)butanoic acid
CID 82350735
1-acetyl-N-[(2R)-1-(4-phenylphenyl)propan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 51959933
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
1-[5-(2-amino-4-methylpentyl)-2,3-dihydroindol-1-yl]ethanone
CID 82255283
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-methylbenzamide
CID 53109968
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-3-methylbutanamide
CID 53093528
1-[5-[2-(butylamino)propyl]-2,3-dihydroindol-1-yl]ethanone
CID 82262438
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-[(4-chlorophenyl)methyl]benzamide
CID 53043801
2-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]amino]acetic acid
CID 82100949
3-[4-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541330

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid (CID 110447520) is 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid is CC(=O)N1CCc2cc(-c3ccc(CC(C)CC(=O)O)cc3)ccc21.
What is the InChIKey of 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid?
The InChIKey is ROALOOFMBMNRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14(12-21(24)25)11-16-3-5-17(6-4-16)18-7-8-20-19(13-18)9-10-22(20)15(2)23/h3-8,13-14H,9-12H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid?
4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 110447520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).