tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate

C28H34N2O4 — CID 102493595

IUPACtert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
SMILESCC[C@@H]1c2c(c3ccccc3n2C(=O)OC(C)(C)C)CCN([C@@H](C)c2ccccc2)C(=O)[C@H]1O
InChIInChI=1S/C28H34N2O4/c1-6-20-24-22(21-14-10-11-15-23(21)30(24)27(33)34-28(3,4)5)16-17-29(26(32)25(20)31)18(2)19-12-8-7-9-13-19/h7-15,18,20,25,31H,6,16-17H2,1-5H3/t18-,20+,25-/m0/s1
InChIKeyLZZNADGUQMISAO-NNPDTBDGSA-N
MW462.59 g/mol
LogP5.42
Rot. Bonds3

About tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate

tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate (PubChem CID 102493595) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
PubChem CID102493595
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Nametert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate
SMILESCC[C@@H]1c2c(c3ccccc3n2C(=O)OC(C)(C)C)CCN([C@@H](C)c2ccccc2)C(=O)[C@H]1O
InChIInChI=1S/C28H34N2O4/c1-6-20-24-22(21-14-10-11-15-23(21)30(24)27(33)34-28(3,4)5)16-17-29(26(32)25(20)31)18(2)19-12-8-7-9-13-19/h7-15,18,20,25,31H,6,16-17H2,1-5H3/t18-,20+,25-/m0/s1
InChIKeyLZZNADGUQMISAO-NNPDTBDGSA-N
XLogP5.42
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate?
The IUPAC name of tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate (CID 102493595) is tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate.
What is the SMILES notation for tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate?
The canonical SMILES for tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate is CC[C@@H]1c2c(c3ccccc3n2C(=O)OC(C)(C)C)CCN([C@@H](C)c2ccccc2)C(=O)[C@H]1O.
What is the InChIKey of tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate?
The InChIKey is LZZNADGUQMISAO-NNPDTBDGSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-6-20-24-22(21-14-10-11-15-23(21)30(24)27(33)34-28(3,4)5)16-17-29(26(32)25(20)31)18(2)19-12-8-7-9-13-19/h7-15,18,20,25,31H,6,16-17H2,1-5H3/t18-,20+,25-/m0/s1.
What are the key properties of tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate?
tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6R)-6-ethyl-5-hydroxy-4-oxo-3-[(1S)-1-phenylethyl]-1,2,5,6-tetrahydroazocino[5,4-b]indole-7-carboxylate is sourced from PubChem (CID 102493595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).