3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid

C28H29NO6S — CID 150938866

About 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid

3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid (PubChem CID 150938866) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid
• PubChem CID: 150938866
• Molecular Formula: C28H29NO6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.17
• IUPAC Name: 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccccc1OCC[C@@H](O)/C=C/c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2
• InChI: InChI=1S/C28H29NO6S/c30-24(17-19-35-27-9-5-4-6-23(27)13-15-28(31)32)14-11-21-10-12-22-16-18-29(26(22)20-21)36(33,34)25-7-2-1-3-8-25/h1-12,14,20,24,30H,13,15-19H2,(H,31,32)/b14-11+/t24-/m0/s1
• InChIKey: LHPOXJRCNZLRAF-PSVMIJIFSA-N
• XLogP: 4.30
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid (CID 150938866) is 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCC[C@@H](O)/C=C/c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2.

What is the InChIKey of 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid?

The InChIKey is LHPOXJRCNZLRAF-PSVMIJIFSA-N. The full InChI is InChI=1S/C28H29NO6S/c30-24(17-19-35-27-9-5-4-6-23(27)13-15-28(31)32)14-11-21-10-12-22-16-18-29(26(22)20-21)36(33,34)25-7-2-1-3-8-25/h1-12,14,20,24,30H,13,15-19H2,(H,31,32)/b14-11+/t24-/m0/s1.

What are the key properties of 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid?

3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid has a molecular weight of 507.61 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3R)-5-[1-(benzenesulfonyl)-2,3-dihydroindol-6-yl]-3-hydroxypent-4-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 150938866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).