2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C24H25FN2O2S — CID 142186756

About 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 142186756) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 142186756
• Molecular Formula: C24H25FN2O2S
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.16
• IUPAC Name: 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• SMILES: C/C(=C\C(C)C)Sc1c2n(c3cc(F)cc(-c4cccnc4)c13)CCC2CC(=O)O
• InChI: InChI=1S/C24H25FN2O2S/c1-14(2)9-15(3)30-24-22-19(17-5-4-7-26-13-17)11-18(25)12-20(22)27-8-6-16(23(24)27)10-21(28)29/h4-5,7,9,11-14,16H,6,8,10H2,1-3H3,(H,28,29)/b15-9+
• InChIKey: GIXXSNKWOTYBTK-OQLLNIDSSA-N
• XLogP: 6.46
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The IUPAC name of 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 142186756) is 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The canonical SMILES for 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is C/C(=C\C(C)C)Sc1c2n(c3cc(F)cc(-c4cccnc4)c13)CCC2CC(=O)O.

What is the InChIKey of 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The InChIKey is GIXXSNKWOTYBTK-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-14(2)9-15(3)30-24-22-19(17-5-4-7-26-13-17)11-18(25)12-20(22)27-8-6-16(23(24)27)10-21(28)29/h4-5,7,9,11-14,16H,6,8,10H2,1-3H3,(H,28,29)/b15-9+.

What are the key properties of 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 424.54 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-4-[(E)-4-methylpent-2-en-2-yl]sulfanyl-5-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 142186756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).