3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one

C28H25F4N3O — CID 170727883

About 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one

3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one (PubChem CID 170727883) has the molecular formula C28H25F4N3O and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one.

Molecular Properties

• Compound Name: 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one
• PubChem CID: 170727883
• Molecular Formula: C28H25F4N3O
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.19
• IUPAC Name: 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one
• SMILES: C#C/C(=N\C=C(/C)c1cc(F)c(C2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)F)c(F)c1)C(C)=O
• InChI: InChI=1S/C28H25F4N3O/c1-5-23(17(4)36)33-13-15(2)18-11-21(29)26(22(30)12-18)28-27-20(10-16(3)35(28)14-25(31)32)19-8-6-7-9-24(19)34-27/h1,6-9,11-13,16,25,28,34H,10,14H2,2-4H3/b15-13+,33-23+/t16-,28?/m1/s1
• InChIKey: ZDUYVPPZWYZJCV-IXABUTJYSA-N
• XLogP: 6.07
• TPSA: 48.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one?

The IUPAC name of 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one (CID 170727883) is 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one.

What is the SMILES notation for 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one?

The canonical SMILES for 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one is C#C/C(=N\C=C(/C)c1cc(F)c(C2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)F)c(F)c1)C(C)=O.

What is the InChIKey of 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one?

The InChIKey is ZDUYVPPZWYZJCV-IXABUTJYSA-N. The full InChI is InChI=1S/C28H25F4N3O/c1-5-23(17(4)36)33-13-15(2)18-11-21(29)26(22(30)12-18)28-27-20(10-16(3)35(28)14-25(31)32)19-8-6-7-9-24(19)34-27/h1,6-9,11-13,16,25,28,34H,10,14H2,2-4H3/b15-13+,33-23+/t16-,28?/m1/s1.

What are the key properties of 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one?

3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one has a molecular weight of 495.52 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-1-enyl]iminopent-4-yn-2-one is sourced from PubChem (CID 170727883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).