(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid

C26H27FN2O2 — CID 175071762

IUPAC(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2F)N1CC1CCC1
InChIInChI=1S/C26H27FN2O2/c1-16-13-21-19-7-2-3-8-23(19)28-25(21)26(29(16)15-18-5-4-6-18)20-11-9-17(14-22(20)27)10-12-24(30)31/h2-3,7-12,14,16,18,26,28H,4-6,13,15H2,1H3,(H,30,31)/b12-10+/t16-,26-/m1/s1
InChIKeyIMPUHFWHHHSFSU-WSZWFMGHSA-N
MW418.51 g/mol
LogP5.54
Rot. Bonds5

About (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 175071762) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID175071762
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2F)N1CC1CCC1
InChIInChI=1S/C26H27FN2O2/c1-16-13-21-19-7-2-3-8-23(19)28-25(21)26(29(16)15-18-5-4-6-18)20-11-9-17(14-22(20)27)10-12-24(30)31/h2-3,7-12,14,16,18,26,28H,4-6,13,15H2,1H3,(H,30,31)/b12-10+/t16-,26-/m1/s1
InChIKeyIMPUHFWHHHSFSU-WSZWFMGHSA-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 ≤ 500418.51
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'}

Analyze (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid (CID 175071762) is (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2F)N1CC1CCC1.
What is the InChIKey of (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is IMPUHFWHHHSFSU-WSZWFMGHSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-16-13-21-19-7-2-3-8-23(19)28-25(21)26(29(16)15-18-5-4-6-18)20-11-9-17(14-22(20)27)10-12-24(30)31/h2-3,7-12,14,16,18,26,28H,4-6,13,15H2,1H3,(H,30,31)/b12-10+/t16-,26-/m1/s1.
What are the key properties of (E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 418.51 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-[4-[(1R,3R)-2-(cyclobutylmethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 175071762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).