(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

C25H27F3N2O2 — CID 166631919

IUPAC(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2c3ccccc3NC2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C25H27F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,17,23-24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,17?,23?,24-/m1/s1
InChIKeyGGQZYDWUDLHXPZ-RCDMODNJSA-N
MW444.50 g/mol
LogP5.52
Rot. Bonds5

About (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 166631919) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID166631919
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESC[C@@H]1CC2c3ccccc3NC2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIInChI=1S/C25H27F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,17,23-24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,17?,23?,24-/m1/s1
InChIKeyGGQZYDWUDLHXPZ-RCDMODNJSA-N
XLogP5.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 166631919) is (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1CC2c3ccccc3NC2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is GGQZYDWUDLHXPZ-RCDMODNJSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,17,23-24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,17?,23?,24-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 444.50 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166631919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).