[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

C21H23NO5 — CID 7558649

IUPAC[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)ccc1OC
InChIInChI=1S/C21H23NO5/c1-4-26-19-13-16(9-10-18(19)25-3)21(24)27-14(2)20(23)22-12-11-15-7-5-6-8-17(15)22/h5-10,13-14H,4,11-12H2,1-3H3/t14-/m0/s1
InChIKeyQKBDKUGOYILREO-AWEZNQCLSA-N
MW369.42 g/mol
LogP3.23
Rot. Bonds6

About [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7558649) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
PubChem CID7558649
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)ccc1OC
InChIInChI=1S/C21H23NO5/c1-4-26-19-13-16(9-10-18(19)25-3)21(24)27-14(2)20(23)22-12-11-15-7-5-6-8-17(15)22/h5-10,13-14H,4,11-12H2,1-3H3/t14-/m0/s1
InChIKeyQKBDKUGOYILREO-AWEZNQCLSA-N
XLogP3.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoate
CID 42975907
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 29333294
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 16523585
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 42900917
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 2661473
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18289324
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192249
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 4943179
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7889723

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate (CID 7558649) is [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)ccc1OC.
What is the InChIKey of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is QKBDKUGOYILREO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-26-19-13-16(9-10-18(19)25-3)21(24)27-14(2)20(23)22-12-11-15-7-5-6-8-17(15)22/h5-10,13-14H,4,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate?
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).