methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate

C21H23NO4 — CID 139203330

IUPACmethyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(=O)OC)[C@@H]1c1ccccc1C
InChIInChI=1S/C21H23NO4/c1-4-26-19(23)13-17-16-11-7-8-12-18(16)22(21(24)25-3)20(17)15-10-6-5-9-14(15)2/h5-12,17,20H,4,13H2,1-3H3/t17-,20-/m1/s1
InChIKeyIRWRTBLNNHZLTA-YLJYHZDGSA-N
MW353.42 g/mol
LogP4.36
Rot. Bonds4

About methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate

methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 139203330) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate
PubChem CID139203330
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)C[C@@H]1c2ccccc2N(C(=O)OC)[C@@H]1c1ccccc1C
InChIInChI=1S/C21H23NO4/c1-4-26-19(23)13-17-16-11-7-8-12-18(16)22(21(24)25-3)20(17)15-10-6-5-9-14(15)2/h5-12,17,20H,4,13H2,1-3H3/t17-,20-/m1/s1
InChIKeyIRWRTBLNNHZLTA-YLJYHZDGSA-N
XLogP4.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

Pentopril
CID 6917815
methyl 2-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetate
CID 5328538
1-(4-Carboxy-6-phenyl-hexanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13364507
1-[2-(2-Carboxy-ethyl)-3-methyl-butyryl]-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13364520
(2S)-1-[(2R)-4-carboxy-2-methyl-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 44317123
1-(4-Carboxy-2-methyl-6-phenyl-hexanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459120
1-[(4R)-4-carboxy-6-phenylhexanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 44459145
2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
(3aR,4S,7aS)-4-[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 11291750
1-(4-Methoxycarbonyl-2-methyl-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105664
1-(4-Carboxy-2-methyl-pentanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid ethyl ester
CID 13105683
1-(4-Ethoxycarbonyl-6-phenyl-hexanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459111

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate (CID 139203330) is methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate is CCOC(=O)C[C@@H]1c2ccccc2N(C(=O)OC)[C@@H]1c1ccccc1C.
What is the InChIKey of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is IRWRTBLNNHZLTA-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-26-19(23)13-17-16-11-7-8-12-18(16)22(21(24)25-3)20(17)15-10-6-5-9-14(15)2/h5-12,17,20H,4,13H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate?
methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2-ethoxy-2-oxoethyl)-2-(2-methylphenyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 139203330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).