(4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone

C25H28N2O4 — CID 143489486

About (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone

(4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone (PubChem CID 143489486) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone.

Molecular Properties

• Compound Name: (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone
• PubChem CID: 143489486
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone
• SMILES: CC(C)OC(O)C1=CN(C(=O)c2ccc(O)cc2)CC(C)(C)c2c1[nH]c1ccccc21
• InChI: InChI=1S/C25H28N2O4/c1-15(2)31-24(30)19-13-27(23(29)16-9-11-17(28)12-10-16)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,24,26,28,30H,14H2,1-4H3
• InChIKey: QNBMOMRHXWWDGQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 85.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone?

The IUPAC name of (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone (CID 143489486) is (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone.

What is the SMILES notation for (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone?

The canonical SMILES for (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone is CC(C)OC(O)C1=CN(C(=O)c2ccc(O)cc2)CC(C)(C)c2c1[nH]c1ccccc21.

What is the InChIKey of (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone?

The InChIKey is QNBMOMRHXWWDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15(2)31-24(30)19-13-27(23(29)16-9-11-17(28)12-10-16)14-25(3,4)21-18-7-5-6-8-20(18)26-22(19)21/h5-13,15,24,26,28,30H,14H2,1-4H3.

What are the key properties of (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone?

(4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone has a molecular weight of 420.51 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxyphenyl)-[5-[hydroxy(propan-2-yloxy)methyl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl]methanone is sourced from PubChem (CID 143489486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).