tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate

C20H23NO4 — CID 132600492

IUPACtert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate
SMILESCCOC(=O)C[C@H]1c2cccc3cccc(c23)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO4/c1-5-24-17(22)12-16-14-10-6-8-13-9-7-11-15(18(13)14)21(16)19(23)25-20(2,3)4/h6-11,16H,5,12H2,1-4H3/t16-/m0/s1
InChIKeyXCVXNSKCVRQDOT-INIZCTEOSA-N
MW341.41 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate

tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate (PubChem CID 132600492) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate
PubChem CID132600492
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nametert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate
SMILESCCOC(=O)C[C@H]1c2cccc3cccc(c23)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO4/c1-5-24-17(22)12-16-14-10-6-8-13-9-7-11-15(18(13)14)21(16)19(23)25-20(2,3)4/h6-11,16H,5,12H2,1-4H3/t16-/m0/s1
InChIKeyXCVXNSKCVRQDOT-INIZCTEOSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11324696
ethyl 2-(2-hydroxy-1-methyl-3H-indazol-3-yl)acetate
CID 175038908
tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59548626
tert-butyl 1-amino-1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 130870365
ethyl 2-(2-tert-butyl-3-oxo-1H-isoindol-1-yl)acetate
CID 132520671
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl (2R,4S)-4-amino-2-propyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124746326
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
ethyl (2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 10781881
(2S,3R)-1-acetyl-3-(2-ethoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylic acid
CID 101015135
tert-butyl (6aR,11aS)-6a,11a-dihydrobenzo[a]carbazole-11-carboxylate
CID 102343189
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate (CID 132600492) is tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate is CCOC(=O)C[C@H]1c2cccc3cccc(c23)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate?
The InChIKey is XCVXNSKCVRQDOT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-24-17(22)12-16-14-10-6-8-13-9-7-11-15(18(13)14)21(16)19(23)25-20(2,3)4/h6-11,16H,5,12H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate?
tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate is sourced from PubChem (CID 132600492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).