tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate

C22H28BrNO4 — CID 68511006

IUPACtert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H28BrNO4/c1-22(2,3)28-21(26)15-10-11-16-17(12-15)24(13-18(25)27-4)20(23)19(16)14-8-6-5-7-9-14/h10-12,14H,5-9,13H2,1-4H3
InChIKeyOGALSVDQYUWCSZ-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate

tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate (PubChem CID 68511006) has the molecular formula C22H28BrNO4 and a molecular weight of 450.37 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
PubChem CID68511006
Molecular FormulaC22H28BrNO4
Molecular Weight450.37 g/mol
Exact Mass449.12
IUPAC Nametert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
SMILESCOC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C22H28BrNO4/c1-22(2,3)28-21(26)15-10-11-16-17(12-15)24(13-18(25)27-4)20(23)19(16)14-8-6-5-7-9-14/h10-12,14H,5-9,13H2,1-4H3
InChIKeyOGALSVDQYUWCSZ-UHFFFAOYSA-N
XLogP5.58
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The IUPAC name of tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate (CID 68511006) is tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate is COC(=O)Cn1c(Br)c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
The InChIKey is OGALSVDQYUWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO4/c1-22(2,3)28-21(26)15-10-11-16-17(12-15)24(13-18(25)27-4)20(23)19(16)14-8-6-5-7-9-14/h10-12,14H,5-9,13H2,1-4H3.
What are the key properties of tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate?
tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate has a molecular weight of 450.37 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate is sourced from PubChem (CID 68511006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).