tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate

C26H34N2O3 — CID 20660039

IUPACtert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C26H34N2O3/c1-25(2,3)31-24(30)16-28-7-6-20-11-21(4-5-22(20)28)27-23(29)15-26-12-17-8-18(13-26)10-19(9-17)14-26/h4-7,11,17-19H,8-10,12-16H2,1-3H3,(H,27,29)
InChIKeyRLWUGTDGIQCSHB-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate

tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate (PubChem CID 20660039) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate
PubChem CID20660039
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nametert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C26H34N2O3/c1-25(2,3)31-24(30)16-28-7-6-20-11-21(4-5-22(20)28)27-23(29)15-26-12-17-8-18(13-26)10-19(9-17)14-26/h4-7,11,17-19H,8-10,12-16H2,1-3H3,(H,27,29)
InChIKeyRLWUGTDGIQCSHB-UHFFFAOYSA-N
XLogP5.53
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate (CID 20660039) is tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1ccc2cc(NC(=O)CC34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate?
The InChIKey is RLWUGTDGIQCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-25(2,3)31-24(30)16-28-7-6-20-11-21(4-5-22(20)28)27-23(29)15-26-12-17-8-18(13-26)10-19(9-17)14-26/h4-7,11,17-19H,8-10,12-16H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate?
tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate has a molecular weight of 422.57 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate is sourced from PubChem (CID 20660039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).