N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide

C28H25N3O2 — CID 15887790

About N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide (PubChem CID 15887790) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide
• PubChem CID: 15887790
• Molecular Formula: C28H25N3O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.19
• IUPAC Name: N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1
• InChI: InChI=1S/C28H25N3O2/c1-19(32)29-22-14-11-20(12-15-22)13-16-26(33)31-18-17-24-23-9-5-6-10-25(23)30-27(24)28(31)21-7-3-2-4-8-21/h2-16,28,30H,17-18H2,1H3,(H,29,32)/b16-13+
• InChIKey: DNMBVSKFOGTMLR-DTQAZKPQSA-N
• XLogP: 5.31
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide?

The IUPAC name of N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide (CID 15887790) is N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide?

The canonical SMILES for N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)cc1.

What is the InChIKey of N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide?

The InChIKey is DNMBVSKFOGTMLR-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-19(32)29-22-14-11-20(12-15-22)13-16-26(33)31-18-17-24-23-9-5-6-10-25(23)30-27(24)28(31)21-7-3-2-4-8-21/h2-16,28,30H,17-18H2,1H3,(H,29,32)/b16-13+.

What are the key properties of N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide?

N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide has a molecular weight of 435.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-oxo-3-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 15887790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).