3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol

C26H30BrN3O2 — CID 176749517

About 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol

3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 176749517) has the molecular formula C26H30BrN3O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 176749517
• Molecular Formula: C26H30BrN3O2
• Molecular Weight: 496.45 g/mol
• Exact Mass: 495.15
• IUPAC Name: 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol
• SMILES: [C-]#[N+]C1CC(n2c(-c3cccnc3[C@H](C)OC)c(CC(C)(C)CO)c3cc(Br)ccc32)C1
• InChI: InChI=1S/C26H30BrN3O2/c1-16(32-5)24-20(7-6-10-29-24)25-22(14-26(2,3)15-31)21-11-17(27)8-9-23(21)30(25)19-12-18(13-19)28-4/h6-11,16,18-19,31H,12-15H2,1-3,5H3/t16-,18?,19?/m0/s1
• InChIKey: CHEFDVKIQNABLW-IVMQYODDSA-N
• XLogP: 6.36
• TPSA: 51.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.45
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol (CID 176749517) is 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol is [C-]#[N+]C1CC(n2c(-c3cccnc3[C@H](C)OC)c(CC(C)(C)CO)c3cc(Br)ccc32)C1.

What is the InChIKey of 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol?

The InChIKey is CHEFDVKIQNABLW-IVMQYODDSA-N. The full InChI is InChI=1S/C26H30BrN3O2/c1-16(32-5)24-20(7-6-10-29-24)25-22(14-26(2,3)15-31)21-11-17(27)8-9-23(21)30(25)19-12-18(13-19)28-4/h6-11,16,18-19,31H,12-15H2,1-3,5H3/t16-,18?,19?/m0/s1.

What are the key properties of 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol?

3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 496.45 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-1-(3-isocyanocyclobutyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 176749517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).