methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride

C41H44ClNO6 — CID 167574951

IUPACmethyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N1CCc2cc(-c3ccc(C(=O)OC)cc3)cc(C)c21.COC(=O)c1ccc(-c2cc(C)c3c(c2)CCC3)cc1
InChIInChI=1S/C20H21NO3.C18H18O2.C3H5ClO/c1-4-18(22)21-10-9-16-12-17(11-13(2)19(16)21)14-5-7-15(8-6-14)20(23)24-3;1-12-10-16(11-15-4-3-5-17(12)15)13-6-8-14(9-7-13)18(19)20-2;1-2-3(4)5/h5-8,11-12H,4,9-10H2,1-3H3;6-11H,3-5H2,1-2H3;2H2,1H3
InChIKeyGKEFEBVVGOITJG-UHFFFAOYSA-N
MW682.26 g/mol
LogP8.85
Rot. Bonds6

About methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride

methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride (PubChem CID 167574951) has the molecular formula C41H44ClNO6 and a molecular weight of 682.26 g/mol. Its IUPAC name is methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride.

Molecular Properties

Compound Namemethyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride
PubChem CID167574951
Molecular FormulaC41H44ClNO6
Molecular Weight682.26 g/mol
Exact Mass681.29
IUPAC Namemethyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N1CCc2cc(-c3ccc(C(=O)OC)cc3)cc(C)c21.COC(=O)c1ccc(-c2cc(C)c3c(c2)CCC3)cc1
InChIInChI=1S/C20H21NO3.C18H18O2.C3H5ClO/c1-4-18(22)21-10-9-16-12-17(11-13(2)19(16)21)14-5-7-15(8-6-14)20(23)24-3;1-12-10-16(11-15-4-3-5-17(12)15)13-6-8-14(9-7-13)18(19)20-2;1-2-3(4)5/h5-8,11-12H,4,9-10H2,1-3H3;6-11H,3-5H2,1-2H3;2H2,1H3
InChIKeyGKEFEBVVGOITJG-UHFFFAOYSA-N
XLogP8.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.26
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(7-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 23566601
methyl 4-(1-propanoyl-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl)benzoate
CID 148529409
methyl 8-methyl-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylate
CID 136560807
methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
CID 10065527
1-(5-bromo-2,3-dihydroindol-1-yl)propan-1-one;methyl 3-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167622660
ethane;methyl 2-methoxy-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzoate
CID 153360813
N-[(4-methoxyphenyl)methyl]-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzamide
CID 53109826
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 3-[(1-propanoyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
CID 46490405
N-(2-piperidin-1-ylethyl)-4-(1-propanoyl-2,3-dihydroindol-5-yl)benzamide
CID 53109848
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 1-(3-ethoxy-1,2-oxazole-5-carbonyl)-8-methyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 138028882

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride?
The IUPAC name of methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride (CID 167574951) is methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride.
What is the SMILES notation for methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride?
The canonical SMILES for methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride is CCC(=O)Cl.CCC(=O)N1CCc2cc(-c3ccc(C(=O)OC)cc3)cc(C)c21.COC(=O)c1ccc(-c2cc(C)c3c(c2)CCC3)cc1.
What is the InChIKey of methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride?
The InChIKey is GKEFEBVVGOITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C18H18O2.C3H5ClO/c1-4-18(22)21-10-9-16-12-17(11-13(2)19(16)21)14-5-7-15(8-6-14)20(23)24-3;1-12-10-16(11-15-4-3-5-17(12)15)13-6-8-14(9-7-13)18(19)20-2;1-2-3(4)5/h5-8,11-12H,4,9-10H2,1-3H3;6-11H,3-5H2,1-2H3;2H2,1H3.
What are the key properties of methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride?
methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride has a molecular weight of 682.26 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-methyl-2,3-dihydro-1H-inden-5-yl)benzoate;methyl 4-(7-methyl-1-propanoyl-2,3-dihydroindol-5-yl)benzoate;propanoyl chloride is sourced from PubChem (CID 167574951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).