methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate

C15H18ClNO3 — CID 82352066

IUPACmethyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
SMILESCOC(=O)CC(Cl)Cc1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C15H18ClNO3/c1-10(18)17-6-5-12-7-11(3-4-14(12)17)8-13(16)9-15(19)20-2/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyUSOMOFCKTHJGDE-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate

methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate (PubChem CID 82352066) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
PubChem CID82352066
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namemethyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
SMILESCOC(=O)CC(Cl)Cc1ccc2c(c1)CCN2C(C)=O
InChIInChI=1S/C15H18ClNO3/c1-10(18)17-6-5-12-7-11(3-4-14(12)17)8-13(16)9-15(19)20-2/h3-4,7,13H,5-6,8-9H2,1-2H3
InChIKeyUSOMOFCKTHJGDE-UHFFFAOYSA-N
XLogP2.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
CID 82352099
4-(1-acetyl-2,3-dihydroindol-5-yl)-3-(methylamino)butanoic acid
CID 82350735
1-[5-(2-amino-4-methylpentyl)-2,3-dihydroindol-1-yl]ethanone
CID 82255283
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-methoxyacetamide
CID 53093533
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
1-[5-[2-(cyclopentylamino)propyl]-2,3-dihydroindol-1-yl]ethanone
CID 82262657
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347038
1-[6-[2-(propan-2-ylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82262503
methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261
1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82255035
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
The IUPAC name of methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate (CID 82352066) is methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate.
What is the SMILES notation for methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
The canonical SMILES for methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate is COC(=O)CC(Cl)Cc1ccc2c(c1)CCN2C(C)=O.
What is the InChIKey of methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
The InChIKey is USOMOFCKTHJGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-10(18)17-6-5-12-7-11(3-4-14(12)17)8-13(16)9-15(19)20-2/h3-4,7,13H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate has a molecular weight of 295.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate is sourced from PubChem (CID 82352066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).