methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate

C22H23ClN2O4 — CID 55514242

IUPACmethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C22H23ClN2O4/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)23)21(27)25-11-10-14-12-15(22(28)29-3)8-9-18(14)25/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,26)
InChIKeyWKQPPJXHUMODFP-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.47
Rot. Bonds5

About methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 55514242) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate
PubChem CID55514242
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Namemethyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)C(NC(=O)c1ccccc1Cl)C(C)C
InChIInChI=1S/C22H23ClN2O4/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)23)21(27)25-11-10-14-12-15(22(28)29-3)8-9-18(14)25/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,26)
InChIKeyWKQPPJXHUMODFP-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate 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

methyl 1-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]-2,3-dihydroindole-5-carboxylate
CID 42896690
2-chloro-N-[3-methyl-1-oxo-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]benzamide
CID 55581715
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2125179
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
methyl 1-(2-phenoxy-2-phenylacetyl)-2,3-dihydroindole-5-carboxylate
CID 55758876
2-chloro-N-[1-(2,6-dimethylthiomorpholin-4-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 154740475
methyl 1-[2-(difluoromethoxy)benzoyl]-2,3-dihydroindole-5-carboxylate
CID 51338171
methyl 1-[2-(3-methylphenoxy)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 134033414
2-chloro-N-[(2S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25474499
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42922160
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate (CID 55514242) is methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)C(NC(=O)c1ccccc1Cl)C(C)C.
What is the InChIKey of methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is WKQPPJXHUMODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)23)21(27)25-11-10-14-12-15(22(28)29-3)8-9-18(14)25/h4-9,12-13,19H,10-11H2,1-3H3,(H,24,26).
What are the key properties of methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55514242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).