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

C25H26F2N2O2 — CID 122192191

IUPAC(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/m1/s1
InChIKeyMIRYPYUKFAXFFQ-JTPUKKJKSA-N
MW424.49 g/mol
LogP5.54
Rot. Bonds5

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

(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 122192191) has the molecular formula C25H26F2N2O2 and a molecular weight of 424.49 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
PubChem CID122192191
Molecular FormulaC25H26F2N2O2
Molecular Weight424.49 g/mol
Exact Mass424.20
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
SMILESCC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/m1/s1
InChIKeyMIRYPYUKFAXFFQ-JTPUKKJKSA-N
XLogP5.54
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 122192191) is (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[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)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is MIRYPYUKFAXFFQ-JTPUKKJKSA-N. The full InChI is InChI=1S/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/m1/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 424.49 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 122192191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).