tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate

C26H32BrClN4O5 — CID 143774862

About tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate

tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate (PubChem CID 143774862) has the molecular formula C26H32BrClN4O5 and a molecular weight of 595.92 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
• PubChem CID: 143774862
• Molecular Formula: C26H32BrClN4O5
• Molecular Weight: 595.92 g/mol
• Exact Mass: 594.12
• IUPAC Name: tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nc(Cl)c(Br)cc1OCC(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32BrClN4O5/c1-25(2,3)36-23(33)30-16(11-15-13-29-19-10-8-7-9-17(15)19)14-35-20-12-18(27)21(28)31-22(20)32-24(34)37-26(4,5)6/h7-10,12-13,16,29H,11,14H2,1-6H3,(H,30,33)(H,31,32,34)
• InChIKey: YASWJVFFXSAORY-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.92
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate (CID 143774862) is tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nc(Cl)c(Br)cc1OCC(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

The InChIKey is YASWJVFFXSAORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrClN4O5/c1-25(2,3)36-23(33)30-16(11-15-13-29-19-10-8-7-9-17(15)19)14-35-20-12-18(27)21(28)31-22(20)32-24(34)37-26(4,5)6/h7-10,12-13,16,29H,11,14H2,1-6H3,(H,30,33)(H,31,32,34).

What are the key properties of tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate?

tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate has a molecular weight of 595.92 g/mol, XLogP of 6.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 143774862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).