tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate

C22H25N3O3 — CID 59394123

IUPACtert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(Oc3ccc4[nH]ccc4c3)ccnc2C1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)25-12-4-5-17-19(14-25)24-11-9-20(17)27-16-6-7-18-15(13-16)8-10-23-18/h6-11,13,23H,4-5,12,14H2,1-3H3
InChIKeyRRJXOKRBLXBCEN-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.04
Rot. Bonds2

About tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate

tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate (PubChem CID 59394123) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate
PubChem CID59394123
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nametert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(Oc3ccc4[nH]ccc4c3)ccnc2C1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)25-12-4-5-17-19(14-25)24-11-9-20(17)27-16-6-7-18-15(13-16)8-10-23-18/h6-11,13,23H,4-5,12,14H2,1-3H3
InChIKeyRRJXOKRBLXBCEN-UHFFFAOYSA-N
XLogP5.04
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate?
The IUPAC name of tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate (CID 59394123) is tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate.
What is the SMILES notation for tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate?
The canonical SMILES for tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate is CC(C)(C)OC(=O)N1CCCc2c(Oc3ccc4[nH]ccc4c3)ccnc2C1.
What is the InChIKey of tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate?
The InChIKey is RRJXOKRBLXBCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)25-12-4-5-17-19(14-25)24-11-9-20(17)27-16-6-7-18-15(13-16)8-10-23-18/h6-11,13,23H,4-5,12,14H2,1-3H3.
What are the key properties of tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate?
tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate is sourced from PubChem (CID 59394123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).