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

C16H20ClNO3 — CID 82352099

IUPACmethyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
SMILESCOC(=O)CC(Cl)Cc1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C16H20ClNO3/c1-10-6-13-7-12(8-14(17)9-16(20)21-3)4-5-15(13)18(10)11(2)19/h4-5,7,10,14H,6,8-9H2,1-3H3
InChIKeyYTLADFDFHKXMKU-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.70
Rot. Bonds4

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

methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate (PubChem CID 82352099) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate.

Molecular Properties

Compound Namemethyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
PubChem CID82352099
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Namemethyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate
SMILESCOC(=O)CC(Cl)Cc1ccc2c(c1)CC(C)N2C(C)=O
InChIInChI=1S/C16H20ClNO3/c1-10-6-13-7-12(8-14(17)9-16(20)21-3)4-5-15(13)18(10)11(2)19/h4-5,7,10,14H,6,8-9H2,1-3H3
InChIKeyYTLADFDFHKXMKU-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.70
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-2,3-dihydroindol-5-yl)-3-chlorobutanoate
CID 82352066
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347199
1-[5-(2-aminopropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methoxyethanone
CID 82259710
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207
(1-acetyl-2-methyl-2,3-dihydroindol-5-yl) propanoate
CID 22633597
4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
CID 82322881
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82260520
1-[2-methyl-5-(piperidin-3-ylmethyl)-2,3-dihydroindol-1-yl]ethanone
CID 82260280
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
1-[2-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260391
1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82259375

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
The IUPAC name of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate (CID 82352099) is methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate.
What is the SMILES notation for methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
The canonical SMILES for methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate is COC(=O)CC(Cl)Cc1ccc2c(c1)CC(C)N2C(C)=O.
What is the InChIKey of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
The InChIKey is YTLADFDFHKXMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-6-13-7-12(8-14(17)9-16(20)21-3)4-5-15(13)18(10)11(2)19/h4-5,7,10,14H,6,8-9H2,1-3H3.
What are the key properties of methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate?
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate has a molecular weight of 309.79 g/mol, XLogP of 2.70, 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-methyl-2,3-dihydroindol-5-yl)-3-chlorobutanoate is sourced from PubChem (CID 82352099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).