methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate

C26H28N2O2 — CID 71032426

IUPACmethyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate
SMILESCCN(Cc1ccccc1)c1ccc(N2CC(CC(=O)OC)c3ccccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-3-27(18-20-9-5-4-6-10-20)22-13-15-23(16-14-22)28-19-21(17-26(29)30-2)24-11-7-8-12-25(24)28/h4-16,21H,3,17-19H2,1-2H3
InChIKeyVJZGWUSVEDYNTA-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.51
Rot. Bonds7

About methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate

methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate (PubChem CID 71032426) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate
PubChem CID71032426
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Namemethyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate
SMILESCCN(Cc1ccccc1)c1ccc(N2CC(CC(=O)OC)c3ccccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-3-27(18-20-9-5-4-6-10-20)22-13-15-23(16-14-22)28-19-21(17-26(29)30-2)24-11-7-8-12-25(24)28/h4-16,21H,3,17-19H2,1-2H3
InChIKeyVJZGWUSVEDYNTA-UHFFFAOYSA-N
XLogP5.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate?
The IUPAC name of methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate (CID 71032426) is methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate is CCN(Cc1ccccc1)c1ccc(N2CC(CC(=O)OC)c3ccccc32)cc1.
What is the InChIKey of methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate?
The InChIKey is VJZGWUSVEDYNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-3-27(18-20-9-5-4-6-10-20)22-13-15-23(16-14-22)28-19-21(17-26(29)30-2)24-11-7-8-12-25(24)28/h4-16,21H,3,17-19H2,1-2H3.
What are the key properties of methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate?
methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate has a molecular weight of 400.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[benzyl(ethyl)amino]phenyl]-2,3-dihydroindol-3-yl]acetate is sourced from PubChem (CID 71032426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).