(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide

C30H31N3O4 — CID 89070692

About (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide (PubChem CID 89070692) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide
• PubChem CID: 89070692
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cccc3ccn(Cc4cccc(OC5CCNCC5)c4)c23)cc1O
• InChI: InChI=1S/C30H31N3O4/c1-36-28-10-8-21(19-27(28)34)9-11-29(35)32-26-7-3-5-23-14-17-33(30(23)26)20-22-4-2-6-25(18-22)37-24-12-15-31-16-13-24/h2-11,14,17-19,24,31,34H,12-13,15-16,20H2,1H3,(H,32,35)/b11-9+
• InChIKey: HXPZBMBIULVWLS-PKNBQFBNSA-N
• XLogP: 5.19
• TPSA: 84.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.19
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-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide?

The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide (CID 89070692) is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cccc3ccn(Cc4cccc(OC5CCNCC5)c4)c23)cc1O.

What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide?

The InChIKey is HXPZBMBIULVWLS-PKNBQFBNSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-36-28-10-8-21(19-27(28)34)9-11-29(35)32-26-7-3-5-23-14-17-33(30(23)26)20-22-4-2-6-25(18-22)37-24-12-15-31-16-13-24/h2-11,14,17-19,24,31,34H,12-13,15-16,20H2,1H3,(H,32,35)/b11-9+.

What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide?

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[1-[(3-piperidin-4-yloxyphenyl)methyl]indol-7-yl]prop-2-enamide is sourced from PubChem (CID 89070692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).