tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate

C25H28BrN3O4 — CID 59597149

About tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate (PubChem CID 59597149) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
• PubChem CID: 59597149
• Molecular Formula: C25H28BrN3O4
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.13
• IUPAC Name: tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(O)c1
• InChI: InChI=1S/C25H28BrN3O4/c1-25(2,3)33-24(32)27-11-9-21(31)29-12-10-18-19-14-16(26)7-8-20(19)28-22(18)23(29)15-5-4-6-17(30)13-15/h4-8,13-14,23,28,30H,9-12H2,1-3H3,(H,27,32)
• InChIKey: PBOFFEIVUKWVSH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 94.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate (CID 59597149) is tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?

The InChIKey is PBOFFEIVUKWVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c1-25(2,3)33-24(32)27-11-9-21(31)29-12-10-18-19-14-16(26)7-8-20(19)28-22(18)23(29)15-5-4-6-17(30)13-15/h4-8,13-14,23,28,30H,9-12H2,1-3H3,(H,27,32).

What are the key properties of tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate?

tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate has a molecular weight of 514.42 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 59597149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).