[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate

C18H14Cl3NO3 — CID 7170450

IUPAC[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl3NO3/c1-10-8-11-4-2-3-5-14(11)22(10)15(23)9-25-18(24)16-12(19)6-7-13(20)17(16)21/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyDYVQDRSXOVOFAZ-JTQLQIEISA-N
MW398.67 g/mol
LogP4.78
Rot. Bonds3

About [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 7170450) has the molecular formula C18H14Cl3NO3 and a molecular weight of 398.67 g/mol. Its IUPAC name is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID7170450
Molecular FormulaC18H14Cl3NO3
Molecular Weight398.67 g/mol
Exact Mass397.00
IUPAC Name[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESC[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C18H14Cl3NO3/c1-10-8-11-4-2-3-5-14(11)22(10)15(23)9-25-18(24)16-12(19)6-7-13(20)17(16)21/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyDYVQDRSXOVOFAZ-JTQLQIEISA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.67
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate 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

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2399115
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 5161370
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619953
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4241006
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434355
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366038
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
CID 2429819
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 7170450) is [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate is C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is DYVQDRSXOVOFAZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14Cl3NO3/c1-10-8-11-4-2-3-5-14(11)22(10)15(23)9-25-18(24)16-12(19)6-7-13(20)17(16)21/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 398.67 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 7170450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).