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

C25H26N2O2 — CID 138392461

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

(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 138392461) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 138392461
• Molecular Formula: C25H26N2O2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.20
• IUPAC Name: (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
• SMILES: C=C(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
• InChI: InChI=1S/C25H26N2O2/c1-16(2)15-27-17(3)14-21-20-6-4-5-7-22(20)26-24(21)25(27)19-11-8-18(9-12-19)10-13-23(28)29/h4-13,17,25-26H,1,14-15H2,2-3H3,(H,28,29)/b13-10+/t17-,25-/m1/s1
• InChIKey: ZLDAUNNDVXHMRH-DMPFGEPASA-N
• XLogP: 5.18
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	5.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid (CID 138392461) is (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is C=C(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C.

What is the InChIKey of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is ZLDAUNNDVXHMRH-DMPFGEPASA-N. The full InChI is InChI=1S/C25H26N2O2/c1-16(2)15-27-17(3)14-21-20-6-4-5-7-22(20)26-24(21)25(27)19-11-8-18(9-12-19)10-13-23(28)29/h4-13,17,25-26H,1,14-15H2,2-3H3,(H,28,29)/b13-10+/t17-,25-/m1/s1.

What are the key properties of (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 386.50 g/mol, XLogP of 5.18, 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)-3-methyl-2-(2-methylprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138392461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).