5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid

C18H23NO5 — CID 13105683

IUPAC5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)C1Cc2ccccc2N1C(=O)C(C)CC(C)C(=O)O
InChIInChI=1S/C18H23NO5/c1-4-24-18(23)15-10-13-7-5-6-8-14(13)19(15)16(20)11(2)9-12(3)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyFYGXHTCBEFEFEV-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.25
Rot. Bonds6

About 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid

5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 13105683) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid
PubChem CID13105683
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)C1Cc2ccccc2N1C(=O)C(C)CC(C)C(=O)O
InChIInChI=1S/C18H23NO5/c1-4-24-18(23)15-10-13-7-5-6-8-14(13)19(15)16(20)11(2)9-12(3)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyFYGXHTCBEFEFEV-UHFFFAOYSA-N
XLogP2.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid (CID 13105683) is 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid is CCOC(=O)C1Cc2ccccc2N1C(=O)C(C)CC(C)C(=O)O.
What is the InChIKey of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is FYGXHTCBEFEFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-24-18(23)15-10-13-7-5-6-8-14(13)19(15)16(20)11(2)9-12(3)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid?
5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxycarbonyl-2,3-dihydroindol-1-yl)-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 13105683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).