3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid

C21H20ClNO4 — CID 134816914

IUPAC3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid
SMILESCCOC(=O)c1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H20ClNO4/c1-2-27-21(26)20-16(9-11-19(24)25)17-12-15(22)8-10-18(17)23(20)13-14-6-4-3-5-7-14/h3-8,10,12H,2,9,11,13H2,1H3,(H,24,25)
InChIKeyHLPOVHGYMRMEMR-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.54
Rot. Bonds7

About 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid

3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid (PubChem CID 134816914) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid
PubChem CID134816914
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid
SMILESCCOC(=O)c1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H20ClNO4/c1-2-27-21(26)20-16(9-11-19(24)25)17-12-15(22)8-10-18(17)23(20)13-14-6-4-3-5-7-14/h3-8,10,12H,2,9,11,13H2,1H3,(H,24,25)
InChIKeyHLPOVHGYMRMEMR-UHFFFAOYSA-N
XLogP4.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid?
The IUPAC name of 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid (CID 134816914) is 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid is CCOC(=O)c1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid?
The InChIKey is HLPOVHGYMRMEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-2-27-21(26)20-16(9-11-19(24)25)17-12-15(22)8-10-18(17)23(20)13-14-6-4-3-5-7-14/h3-8,10,12H,2,9,11,13H2,1H3,(H,24,25).
What are the key properties of 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid?
3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid has a molecular weight of 385.85 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-chloro-2-ethoxycarbonylindol-3-yl)propanoic acid is sourced from PubChem (CID 134816914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).