(2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid

C23H29FN2O2 — CID 138643233

About (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid

(2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid (PubChem CID 138643233) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid.

Molecular Properties

• Compound Name: (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid
• PubChem CID: 138643233
• Molecular Formula: C23H29FN2O2
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.22
• IUPAC Name: (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid
• SMILES: C=C(CC/C=C/C(=O)O)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
• InChI: InChI=1S/C23H29FN2O2/c1-15(9-5-8-12-20(27)28)22-21-18(17-10-6-7-11-19(17)25-21)13-16(2)26(22)14-23(3,4)24/h6-8,10-12,16,22,25H,1,5,9,13-14H2,2-4H3,(H,27,28)/b12-8+/t16-,22-/m1/s1
• InChIKey: YSXSRWCZISZJTM-DMTVBNAPSA-N
• XLogP: 5.18
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.50
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 (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid?

The IUPAC name of (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid (CID 138643233) is (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid.

What is the SMILES notation for (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid?

The canonical SMILES for (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid is C=C(CC/C=C/C(=O)O)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F.

What is the InChIKey of (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid?

The InChIKey is YSXSRWCZISZJTM-DMTVBNAPSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-15(9-5-8-12-20(27)28)22-21-18(17-10-6-7-11-19(17)25-21)13-16(2)26(22)14-23(3,4)24/h6-8,10-12,16,22,25H,1,5,9,13-14H2,2-4H3,(H,27,28)/b12-8+/t16-,22-/m1/s1.

What are the key properties of (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid?

(2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid has a molecular weight of 384.50 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-6-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]hepta-2,6-dienoic acid is sourced from PubChem (CID 138643233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).