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

C19H19NO3 — CID 52904842

IUPACmethyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(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/t15-/m1/s1
InChIKeyYCRRDTLPLPBACE-OAHLLOKOSA-N
MW309.37 g/mol
LogP3.30
Rot. Bonds3

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

methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate (PubChem CID 52904842) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
PubChem CID52904842
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(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/t15-/m1/s1
InChIKeyYCRRDTLPLPBACE-OAHLLOKOSA-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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Related Compounds

methyl 2-[1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate
CID 52988793
methyl 2-[1-[3-(dimethylamino)benzoyl]-2,3-dihydroindol-3-yl]acetate
CID 110672601
methyl 2-[1-(propan-2-ylcarbamoyl)-2,3-dihydroindol-3-yl]acetate
CID 110672730
methyl 2-[1-(oxolane-2-carbonyl)-2,3-dihydroindol-3-yl]acetate
CID 110672619
methyl 2-[1-[(4-methylphenyl)methylsulfonyl]-2,3-dihydroindol-3-yl]acetate
CID 110672711
methyl 2-[1-[2-(4-ethoxyphenyl)acetyl]-2,3-dihydroindol-3-yl]acetate
CID 110672592
methyl 2-[1-(2-oxopiperidine-3-carbonyl)-2,3-dihydroindol-3-yl]acetate
CID 146137347
methyl 2-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetate
CID 115031353
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
methyl 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetate
CID 110672702
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate (CID 52904842) is methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate is COC(=O)C[C@@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
The InChIKey is YCRRDTLPLPBACE-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of methyl 2-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate?
methyl 2-[(3S)-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-[(3S)-1-(4-methylbenzoyl)-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 52904842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).