1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone

C32H37FN6O2 — CID 166940705

About 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone

1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone (PubChem CID 166940705) has the molecular formula C32H37FN6O2 and a molecular weight of 556.69 g/mol. Its IUPAC name is 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
• PubChem CID: 166940705
• Molecular Formula: C32H37FN6O2
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.30
• IUPAC Name: 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone
• SMILES: CC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNc2ccc(-c3ccccc3O)cc2)CC1
• InChI: InChI=1S/C32H37FN6O2/c1-21(40)32-31(27-18-24(33)8-11-29(27)37-32)28(34)20-39(35)19-22-12-15-38(16-13-22)17-14-36-25-9-6-23(7-10-25)26-4-2-3-5-30(26)41/h2-11,18,20,22,36-37,41H,12-17,19,34-35H2,1H3/b28-20-
• InChIKey: GYMHWLKYUKIVOJ-RRAHZORUSA-N
• XLogP: 5.14
• TPSA: 123.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

The IUPAC name of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone (CID 166940705) is 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone.

What is the SMILES notation for 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

The canonical SMILES for 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone is CC(=O)c1[nH]c2ccc(F)cc2c1/C(N)=C/N(N)CC1CCN(CCNc2ccc(-c3ccccc3O)cc2)CC1.

What is the InChIKey of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

The InChIKey is GYMHWLKYUKIVOJ-RRAHZORUSA-N. The full InChI is InChI=1S/C32H37FN6O2/c1-21(40)32-31(27-18-24(33)8-11-29(27)37-32)28(34)20-39(35)19-22-12-15-38(16-13-22)17-14-36-25-9-6-23(7-10-25)26-4-2-3-5-30(26)41/h2-11,18,20,22,36-37,41H,12-17,19,34-35H2,1H3/b28-20-.

What are the key properties of 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone?

1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone has a molecular weight of 556.69 g/mol, XLogP of 5.14, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(Z)-1-amino-2-[amino-[[1-[2-[4-(2-hydroxyphenyl)anilino]ethyl]piperidin-4-yl]methyl]amino]ethenyl]-5-fluoro-1H-indol-2-yl]ethanone is sourced from PubChem (CID 166940705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).