tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C26H30FN3O3 — CID 22396970

IUPACtert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1ccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)OC(C)(C)C)CC3)c(F)c1
InChIInChI=1S/C26H30FN3O3/c1-17-9-10-21(20(27)15-17)28-24(31)16-30-22-8-6-5-7-18(22)19-11-13-29(14-12-23(19)30)25(32)33-26(2,3)4/h5-10,15H,11-14,16H2,1-4H3,(H,28,31)
InChIKeyOCBJTDVSALITBS-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396970) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID22396970
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nametert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1ccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)OC(C)(C)C)CC3)c(F)c1
InChIInChI=1S/C26H30FN3O3/c1-17-9-10-21(20(27)15-17)28-24(31)16-30-22-8-6-5-7-18(22)19-11-13-29(14-12-23(19)30)25(32)33-26(2,3)4/h5-10,15H,11-14,16H2,1-4H3,(H,28,31)
InChIKeyOCBJTDVSALITBS-UHFFFAOYSA-N
XLogP5.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396970) is tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is Cc1ccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)OC(C)(C)C)CC3)c(F)c1.
What is the InChIKey of tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is OCBJTDVSALITBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-17-9-10-21(20(27)15-17)28-24(31)16-30-22-8-6-5-7-18(22)19-11-13-29(14-12-23(19)30)25(32)33-26(2,3)4/h5-10,15H,11-14,16H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 5.06, 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-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).