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

C16H21NO4 — CID 135063148

IUPACmethyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CC[C@H]1c2ccccc2N(C(=O)OC)[C@@H]1C
InChIInChI=1S/C16H21NO4/c1-4-21-15(18)10-9-12-11(2)17(16(19)20-3)14-8-6-5-7-13(12)14/h5-8,11-12H,4,9-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyNKKPPOHYCQMYCS-VXGBXAGGSA-N
MW291.35 g/mol
LogP3.09
Rot. Bonds4

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

methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 135063148) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID135063148
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate
SMILESCCOC(=O)CC[C@H]1c2ccccc2N(C(=O)OC)[C@@H]1C
InChIInChI=1S/C16H21NO4/c1-4-21-15(18)10-9-12-11(2)17(16(19)20-3)14-8-6-5-7-13(12)14/h5-8,11-12H,4,9-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyNKKPPOHYCQMYCS-VXGBXAGGSA-N
XLogP3.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Carboxy-2-methyl-pentanoyl)-5-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 44459098
Pentopril
CID 6917815
methyl 2-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)acetate
CID 5328538
methyl 3-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)propanoate
CID 5328542
methyl 4-(1-methyl-2-sulfanylidene-2,3-dihydro-1H-indol-3-yl)butanoate
CID 5328546
1-(4-Carboxy-2-methylpentanoyl)-2,3-dihydro-1h-indole-2-carboxylic acid
CID 134126
1-(4-Carboxy-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105662
1-(3-Carboxy-2-methyl-propionyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105671
1-(4-Carboxy-pentanoyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105674
1-(4-Carboxy-2-methyl-butyryl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13105676
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate (CID 135063148) is methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate is CCOC(=O)CC[C@H]1c2ccccc2N(C(=O)OC)[C@@H]1C.
What is the InChIKey of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is NKKPPOHYCQMYCS-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-15(18)10-9-12-11(2)17(16(19)20-3)14-8-6-5-7-13(12)14/h5-8,11-12H,4,9-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate?
methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)-2-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 135063148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).