2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

C23H23ClFNO3 — CID 142970758

About 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid

2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (PubChem CID 142970758) has the molecular formula C23H23ClFNO3 and a molecular weight of 415.89 g/mol. Its IUPAC name is 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
• PubChem CID: 142970758
• Molecular Formula: C23H23ClFNO3
• Molecular Weight: 415.89 g/mol
• Exact Mass: 415.14
• IUPAC Name: 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
• SMILES: C=C/C(Cl)=C\C=C(/C)Cn1c2c(c3cc(F)cc(C(C)=O)c31)CC[C@@H]2CC(=O)O
• InChI: InChI=1S/C23H23ClFNO3/c1-4-16(24)7-5-13(2)12-26-22-15(9-21(28)29)6-8-18(22)20-11-17(25)10-19(14(3)27)23(20)26/h4-5,7,10-11,15H,1,6,8-9,12H2,2-3H3,(H,28,29)/b13-5+,16-7+/t15-/m1/s1
• InChIKey: KSMCXQYSIYRBAI-SJLGJAFASA-N
• XLogP: 5.74
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.89
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid (CID 142970758) is 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is C=C/C(Cl)=C\C=C(/C)Cn1c2c(c3cc(F)cc(C(C)=O)c31)CC[C@@H]2CC(=O)O.

What is the InChIKey of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

The InChIKey is KSMCXQYSIYRBAI-SJLGJAFASA-N. The full InChI is InChI=1S/C23H23ClFNO3/c1-4-16(24)7-5-13(2)12-26-22-15(9-21(28)29)6-8-18(22)20-11-17(25)10-19(14(3)27)23(20)26/h4-5,7,10-11,15H,1,6,8-9,12H2,2-3H3,(H,28,29)/b13-5+,16-7+/t15-/m1/s1.

What are the key properties of 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid?

2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid has a molecular weight of 415.89 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-fluoro-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid is sourced from PubChem (CID 142970758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).