2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C22H22ClF4NO3S — CID 142186747

About 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 142186747) has the molecular formula C22H22ClF4NO3S and a molecular weight of 491.93 g/mol. Its IUPAC name is 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• PubChem CID: 142186747
• Molecular Formula: C22H22ClF4NO3S
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.09
• IUPAC Name: 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
• SMILES: C/C=C(\C/C=C\CCl)Sc1c2n(c3cc(F)cc(C(O)C(F)(F)F)c13)CCC2CC(=O)O
• InChI: InChI=1S/C22H22ClF4NO3S/c1-2-14(5-3-4-7-23)32-20-18-15(21(31)22(25,26)27)10-13(24)11-16(18)28-8-6-12(19(20)28)9-17(29)30/h2-4,10-12,21,31H,5-9H2,1H3,(H,29,30)/b4-3-,14-2+
• InChIKey: UIYHATUJXLCZDN-XOUHSBLOSA-N
• XLogP: 6.52
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The IUPAC name of 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 142186747) is 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

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

What is the InChIKey of 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

The InChIKey is UIYHATUJXLCZDN-XOUHSBLOSA-N. The full InChI is InChI=1S/C22H22ClF4NO3S/c1-2-14(5-3-4-7-23)32-20-18-15(21(31)22(25,26)27)10-13(24)11-16(18)28-8-6-12(19(20)28)9-17(29)30/h2-4,10-12,21,31H,5-9H2,1H3,(H,29,30)/b4-3-,14-2+.

What are the key properties of 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?

2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 491.93 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2E,5Z)-7-chlorohepta-2,5-dien-3-yl]sulfanyl-7-fluoro-5-(2,2,2-trifluoro-1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 142186747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).