(E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C35H46N4O4 — CID 143576585

About (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 143576585) has the molecular formula C35H46N4O4 and a molecular weight of 586.78 g/mol. Its IUPAC name is (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 143576585
• Molecular Formula: C35H46N4O4
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.35
• IUPAC Name: (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(C)cc(/C=C/C(=O)N2CCC(O)(C(O)CN3CCC(c4c[nH]c5ccc(N6CCOCC6)cc45)CC3)CC2)c1
• InChI: InChI=1S/C35H46N4O4/c1-25-19-26(2)21-27(20-25)3-6-34(41)39-13-9-35(42,10-14-39)33(40)24-37-11-7-28(8-12-37)31-23-36-32-5-4-29(22-30(31)32)38-15-17-43-18-16-38/h3-6,19-23,28,33,36,40,42H,7-18,24H2,1-2H3/b6-3+
• InChIKey: GRFGOTHOLMDWHF-ZZXKWVIFSA-N
• XLogP: 4.23
• TPSA: 92.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 143576585) is (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is Cc1cc(C)cc(/C=C/C(=O)N2CCC(O)(C(O)CN3CCC(c4c[nH]c5ccc(N6CCOCC6)cc45)CC3)CC2)c1.

What is the InChIKey of (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GRFGOTHOLMDWHF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C35H46N4O4/c1-25-19-26(2)21-27(20-25)3-6-34(41)39-13-9-35(42,10-14-39)33(40)24-37-11-7-28(8-12-37)31-23-36-32-5-4-29(22-30(31)32)38-15-17-43-18-16-38/h3-6,19-23,28,33,36,40,42H,7-18,24H2,1-2H3/b6-3+.

What are the key properties of (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 586.78 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-dimethylphenyl)-1-[4-hydroxy-4-[1-hydroxy-2-[4-(5-morpholin-4-yl-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 143576585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).