N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C29H24FN3O4 — CID 22252175

About N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 22252175) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide
• PubChem CID: 22252175
• Molecular Formula: C29H24FN3O4
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.18
• IUPAC Name: N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccc(F)cc34)C2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C29H24FN3O4/c1-17(34)31-21-7-2-18(3-8-21)4-11-27(35)33-13-12-22-23-15-20(30)6-9-24(23)32-28(22)29(33)19-5-10-25-26(14-19)37-16-36-25/h2-11,14-15,29,32H,12-13,16H2,1H3,(H,31,34)/b11-4+
• InChIKey: VBMICAVPBYCOLC-NYYWCZLTSA-N
• XLogP: 5.18
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

The IUPAC name of N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 22252175) is N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

The canonical SMILES for N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCc3c([nH]c4ccc(F)cc34)C2c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

The InChIKey is VBMICAVPBYCOLC-NYYWCZLTSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-17(34)31-21-7-2-18(3-8-21)4-11-27(35)33-13-12-22-23-15-20(30)6-9-24(23)32-28(22)29(33)19-5-10-25-26(14-19)37-16-36-25/h2-11,14-15,29,32H,12-13,16H2,1H3,(H,31,34)/b11-4+.

What are the key properties of N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 497.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-[1-(1,3-benzodioxol-5-yl)-6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 22252175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).