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

C26H30Cl2N2O2 — CID 22396651

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

tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396651) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
• PubChem CID: 22396651
• Molecular Formula: C26H30Cl2N2O2
• Molecular Weight: 473.44 g/mol
• Exact Mass: 472.17
• IUPAC Name: tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(n(CCCc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1
• InChI: InChI=1S/C26H30Cl2N2O2/c1-26(2,3)32-25(31)29-14-11-19-20-16-21(27)22(28)17-24(20)30(23(19)12-15-29)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16-17H,7,10-15H2,1-3H3
• InChIKey: UAAMPQVSQJWDKV-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 34.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?

The IUPAC name of tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396651) is tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

What is the SMILES notation for tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?

The canonical SMILES for tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2c(n(CCCc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1.

What is the InChIKey of tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?

The InChIKey is UAAMPQVSQJWDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c1-26(2,3)32-25(31)29-14-11-19-20-16-21(27)22(28)17-24(20)30(23(19)12-15-29)13-7-10-18-8-5-4-6-9-18/h4-6,8-9,16-17H,7,10-15H2,1-3H3.

What are the key properties of tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?

tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8,9-dichloro-6-(3-phenylpropyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).