tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane

C33H37N3O4 — CID 158169250

IUPACtert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane
SMILESC.CC(C)(C)OC(=O)Cn1ccc2ccccc21.O=C(O)Cn1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H17NO2.C10H9NO2.C8H7N.CH4/c1-14(2,3)17-13(16)10-15-9-8-11-6-4-5-7-12(11)15;12-10(13)7-11-6-5-8-3-1-2-4-9(8)11;1-2-4-8-7(3-1)5-6-9-8;/h4-9H,10H2,1-3H3;1-6H,7H2,(H,12,13);1-6,9H;1H4
InChIKeyFXGAVAHDQPYEEM-UHFFFAOYSA-N
MW539.68 g/mol
LogP7.51
Rot. Bonds4

About tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane

tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane (PubChem CID 158169250) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane.

Molecular Properties

Compound Nametert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane
PubChem CID158169250
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Nametert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane
SMILESC.CC(C)(C)OC(=O)Cn1ccc2ccccc21.O=C(O)Cn1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H17NO2.C10H9NO2.C8H7N.CH4/c1-14(2,3)17-13(16)10-15-9-8-11-6-4-5-7-12(11)15;12-10(13)7-11-6-5-8-3-1-2-4-9(8)11;1-2-4-8-7(3-1)5-6-9-8;/h4-9H,10H2,1-3H3;1-6H,7H2,(H,12,13);1-6,9H;1H4
InChIKeyFXGAVAHDQPYEEM-UHFFFAOYSA-N
XLogP7.51
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane?
The IUPAC name of tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane (CID 158169250) is tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane.
What is the SMILES notation for tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane?
The canonical SMILES for tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane is C.CC(C)(C)OC(=O)Cn1ccc2ccccc21.O=C(O)Cn1ccc2ccccc21.c1ccc2[nH]ccc2c1.
What is the InChIKey of tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane?
The InChIKey is FXGAVAHDQPYEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C10H9NO2.C8H7N.CH4/c1-14(2,3)17-13(16)10-15-9-8-11-6-4-5-7-12(11)15;12-10(13)7-11-6-5-8-3-1-2-4-9(8)11;1-2-4-8-7(3-1)5-6-9-8;/h4-9H,10H2,1-3H3;1-6H,7H2,(H,12,13);1-6,9H;1H4.
What are the key properties of tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane?
tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane has a molecular weight of 539.68 g/mol, XLogP of 7.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane is sourced from PubChem (CID 158169250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).