(E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

C27H27F2NO3 — CID 157197584

About (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 157197584) has the molecular formula C27H27F2NO3 and a molecular weight of 451.51 g/mol. Its IUPAC name is (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 157197584
• Molecular Formula: C27H27F2NO3
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.20
• IUPAC Name: (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: CC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1[C@H]1CCOC1
• InChI: InChI=1S/C27H27F2NO3/c1-2-18-14-21-20-6-4-3-5-17(20)13-22(21)27(30(18)19-9-10-33-15-19)26-23(28)11-16(12-24(26)29)7-8-25(31)32/h3-8,11-12,18-19,27H,2,9-10,13-15H2,1H3,(H,31,32)/b8-7+/t18-,19+,27+/m1/s1
• InChIKey: AQKSOKQQSGWWKO-GLFDXMCHSA-N
• XLogP: 5.39
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 157197584) is (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is CC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1[C@H]1CCOC1.

What is the InChIKey of (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The InChIKey is AQKSOKQQSGWWKO-GLFDXMCHSA-N. The full InChI is InChI=1S/C27H27F2NO3/c1-2-18-14-21-20-6-4-3-5-17(20)13-22(21)27(30(18)19-9-10-33-15-19)26-23(28)11-16(12-24(26)29)7-8-25(31)32/h3-8,11-12,18-19,27H,2,9-10,13-15H2,1H3,(H,31,32)/b8-7+/t18-,19+,27+/m1/s1.

What are the key properties of (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid?

(E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 451.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(1S,3R)-3-ethyl-2-[(3S)-oxolan-3-yl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 157197584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).