[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate

C21H21ClN2O4 — CID 3898552

IUPAC[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc(Cl)c1)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C21H21ClN2O4/c1-13-10-15-6-3-4-9-18(15)24(13)21(27)14(2)28-19(25)12-23-20(26)16-7-5-8-17(22)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,26)
InChIKeyDXDLVIFFNLRLSB-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.98
Rot. Bonds5

About [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate

[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate (PubChem CID 3898552) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate
PubChem CID3898552
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate
SMILESCC(OC(=O)CNC(=O)c1cccc(Cl)c1)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C21H21ClN2O4/c1-13-10-15-6-3-4-9-18(15)24(13)21(27)14(2)28-19(25)12-23-20(26)16-7-5-8-17(22)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,26)
InChIKeyDXDLVIFFNLRLSB-UHFFFAOYSA-N
XLogP2.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843515
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3-chlorobenzoyl)amino]acetate
CID 4076792
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 8579130
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7865690
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8579429
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8579431
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734554
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874744
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664061
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842478
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
(2R)-2-(6-chlorobenzotriazol-1-yl)oxy-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40901090

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate?
The IUPAC name of [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate (CID 3898552) is [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate?
The canonical SMILES for [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate is CC(OC(=O)CNC(=O)c1cccc(Cl)c1)C(=O)N1c2ccccc2CC1C.
What is the InChIKey of [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate?
The InChIKey is DXDLVIFFNLRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-13-10-15-6-3-4-9-18(15)24(13)21(27)14(2)28-19(25)12-23-20(26)16-7-5-8-17(22)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,26).
What are the key properties of [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate?
[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate has a molecular weight of 400.86 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 3898552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).