tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C25H27Cl2N3O3 — CID 22396637

IUPACtert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CC(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c23)CC1
InChIInChI=1S/C25H27Cl2N3O3/c1-25(2,3)33-24(32)29-13-11-17-19(12-14-29)30(20-10-9-18(26)23(27)22(17)20)15-21(31)28-16-7-5-4-6-8-16/h4-10H,11-15H2,1-3H3,(H,28,31)
InChIKeyWNNZPAIKIQZUPI-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396637) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID22396637
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Nametert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CC(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c23)CC1
InChIInChI=1S/C25H27Cl2N3O3/c1-25(2,3)33-24(32)29-13-11-17-19(12-14-29)30(20-10-9-18(26)23(27)22(17)20)15-21(31)28-16-7-5-4-6-8-16/h4-10H,11-15H2,1-3H3,(H,28,31)
InChIKeyWNNZPAIKIQZUPI-UHFFFAOYSA-N
XLogP5.92
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396637) is tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2c(n(CC(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c23)CC1.
What is the InChIKey of tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is WNNZPAIKIQZUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-25(2,3)33-24(32)29-13-11-17-19(12-14-29)30(20-10-9-18(26)23(27)22(17)20)15-21(31)28-16-7-5-4-6-8-16/h4-10H,11-15H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 488.42 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).