tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane

C25H31NO4 — CID 144912094

IUPACtert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane
SMILESCC.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C23H25NO4.C2H6/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17;1-2/h5-13H,14-15H2,1-4H3;1-2H3
InChIKeyJCMZHHNYVGHYJY-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.79
Rot. Bonds6

About tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane

tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane (PubChem CID 144912094) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane
PubChem CID144912094
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nametert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane
SMILESCC.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C23H25NO4.C2H6/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17;1-2/h5-13H,14-15H2,1-4H3;1-2H3
InChIKeyJCMZHHNYVGHYJY-UHFFFAOYSA-N
XLogP5.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane?
The IUPAC name of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane (CID 144912094) is tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane.
What is the SMILES notation for tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane?
The canonical SMILES for tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane is CC.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane?
The InChIKey is JCMZHHNYVGHYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4.C2H6/c1-16(25)20-13-24(14-22(26)28-23(2,3)4)21-12-18(10-11-19(20)21)27-15-17-8-6-5-7-9-17;1-2/h5-13H,14-15H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane?
tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane has a molecular weight of 409.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-acetyl-6-phenylmethoxyindol-1-yl)acetate;ethane is sourced from PubChem (CID 144912094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).