(E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C26H28F2N2O2 — CID 86342656

About (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 86342656) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 86342656
• Molecular Formula: C26H28F2N2O2
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.21
• IUPAC Name: (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@H](CF)CN1C(c2ccc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2CC1(C)C
• InChI: InChI=1S/C26H28F2N2O2/c1-16(14-27)15-30-25(19-10-8-17(12-21(19)28)9-11-23(31)32)24-20(13-26(30,2)3)18-6-4-5-7-22(18)29-24/h4-12,16,25,29H,13-15H2,1-3H3,(H,31,32)/b11-9+/t16-,25?/m1/s1
• InChIKey: IOPRLAHXDGSIHG-NAUGMMEESA-N
• XLogP: 5.74
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	5.74
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 (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 86342656) is (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C[C@H](CF)CN1C(c2ccc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2CC1(C)C.

What is the InChIKey of (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is IOPRLAHXDGSIHG-NAUGMMEESA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-16(14-27)15-30-25(19-10-8-17(12-21(19)28)9-11-23(31)32)24-20(13-26(30,2)3)18-6-4-5-7-22(18)29-24/h4-12,16,25,29H,13-15H2,1-3H3,(H,31,32)/b11-9+/t16-,25?/m1/s1.

What are the key properties of (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 438.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-fluoro-4-[2-[(2S)-3-fluoro-2-methylpropyl]-3,3-dimethyl-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86342656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).