1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol

C32H31N3O3 — CID 158244854

About 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol

1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol (PubChem CID 158244854) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol.

Molecular Properties

• Compound Name: 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol
• PubChem CID: 158244854
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol
• SMILES: [C-]#[N+]CC(O)c1ccc2c3ncc(-c4c(C)coc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C32H31N3O3/c1-20-19-38-21(2)30(20)25-16-28-31(34-17-25)26-10-9-24(29(36)18-33-3)15-27(26)35(28)32(22-7-5-4-6-8-22)23-11-13-37-14-12-23/h4-10,15-17,19,23,29,32,36H,11-14,18H2,1-2H3/t29?,32-/m1/s1
• InChIKey: RMSIGNNEHGOTPV-CUPMVOCTSA-N
• XLogP: 7.04
• TPSA: 64.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol?

The IUPAC name of 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol (CID 158244854) is 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol.

What is the SMILES notation for 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol?

The canonical SMILES for 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol is [C-]#[N+]CC(O)c1ccc2c3ncc(-c4c(C)coc4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol?

The InChIKey is RMSIGNNEHGOTPV-CUPMVOCTSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-20-19-38-21(2)30(20)25-16-28-31(34-17-25)26-10-9-24(29(36)18-33-3)15-27(26)35(28)32(22-7-5-4-6-8-22)23-11-13-37-14-12-23/h4-10,15-17,19,23,29,32,36H,11-14,18H2,1-2H3/t29?,32-/m1/s1.

What are the key properties of 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol?

1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol has a molecular weight of 505.62 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,4-dimethylfuran-3-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-isocyanoethanol is sourced from PubChem (CID 158244854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).