tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C21H26Cl2N2O4 — CID 22396677

IUPACtert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCCOC(=O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26Cl2N2O4/c1-5-28-19(26)12-25-17-7-9-24(20(27)29-21(2,3)4)8-6-13(17)14-10-15(22)16(23)11-18(14)25/h10-11H,5-9,12H2,1-4H3
InChIKeyPKCMRELWJXZLDX-UHFFFAOYSA-N
MW441.36 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396677) has the molecular formula C21H26Cl2N2O4 and a molecular weight of 441.36 g/mol. Its IUPAC name is tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID22396677
Molecular FormulaC21H26Cl2N2O4
Molecular Weight441.36 g/mol
Exact Mass440.13
IUPAC Nametert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCCOC(=O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26Cl2N2O4/c1-5-28-19(26)12-25-17-7-9-24(20(27)29-21(2,3)4)8-6-13(17)14-10-15(22)16(23)11-18(14)25/h10-11H,5-9,12H2,1-4H3
InChIKeyPKCMRELWJXZLDX-UHFFFAOYSA-N
XLogP4.85
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396677) is tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is CCOC(=O)Cn1c2c(c3cc(Cl)c(Cl)cc31)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is PKCMRELWJXZLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O4/c1-5-28-19(26)12-25-17-7-9-24(20(27)29-21(2,3)4)8-6-13(17)14-10-15(22)16(23)11-18(14)25/h10-11H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 441.36 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).