methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate

C19H19NO3 — CID 52988793

IUPACmethyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H19NO3/c1-13-7-9-14(10-8-13)19(22)20-12-15(11-18(21)23-2)16-5-3-4-6-17(16)20/h3-10,15H,11-12H2,1-2H3
InChIKeyYCRRDTLPLPBACE-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds3

About methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate

methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate (PubChem CID 52988793) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
PubChem CID52988793
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H19NO3/c1-13-7-9-14(10-8-13)19(22)20-12-15(11-18(21)23-2)16-5-3-4-6-17(16)20/h3-10,15H,11-12H2,1-2H3
InChIKeyYCRRDTLPLPBACE-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate (CID 52988793) is methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate is COC(=O)CC1CN(C(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
The InChIKey is YCRRDTLPLPBACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-7-9-14(10-8-13)19(22)20-12-15(11-18(21)23-2)16-5-3-4-6-17(16)20/h3-10,15H,11-12H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate has a molecular weight of 309.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 52988793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).