LVH

C₂₆H₂₇F₃N₂O₂ — CID 139582021

About LVH

LVH (PubChem CID 139582021) has the molecular formula C₂₆H₂₇F₃N₂O₂ and a molecular weight of 456.51 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: LVH
• PubChem CID: 139582021
• Molecular Formula: C₂₆H₂₇F₃N₂O₂
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
• InChIKey: QGICMPFWBJJTDL-OEFSXXAWSA-N
• XLogP: 5.80
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of LVH?

The IUPAC name of LVH (CID 139582021) is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-1,3-dimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for LVH?

The canonical SMILES for LVH is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.

What is the InChIKey of LVH?

The InChIKey is QGICMPFWBJJTDL-OEFSXXAWSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1.

What are the key properties of LVH?

LVH has a molecular weight of 456.51 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for LVH is sourced from PubChem (CID 139582021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139582021 — identifiers, structure, computed properties (public domain)

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