3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid

C29H26N2O5S — CID 71213419

About 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid

3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 71213419) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid
• PubChem CID: 71213419
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid
• SMILES: COc1ccc(-c2ccc(S(=O)(=O)N3CC(CCC(=O)O)c4cc(-c5cccnc5)ccc43)cc2)cc1
• InChI: InChI=1S/C29H26N2O5S/c1-36-25-10-4-20(5-11-25)21-6-12-26(13-7-21)37(34,35)31-19-24(9-15-29(32)33)27-17-22(8-14-28(27)31)23-3-2-16-30-18-23/h2-8,10-14,16-18,24H,9,15,19H2,1H3,(H,32,33)
• InChIKey: ODTSGZBPPGRDPT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid?

The IUPAC name of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid (CID 71213419) is 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid is COc1ccc(-c2ccc(S(=O)(=O)N3CC(CCC(=O)O)c4cc(-c5cccnc5)ccc43)cc2)cc1.

What is the InChIKey of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid?

The InChIKey is ODTSGZBPPGRDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-36-25-10-4-20(5-11-25)21-6-12-26(13-7-21)37(34,35)31-19-24(9-15-29(32)33)27-17-22(8-14-28(27)31)23-3-2-16-30-18-23/h2-8,10-14,16-18,24H,9,15,19H2,1H3,(H,32,33).

What are the key properties of 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid?

3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 514.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-pyridin-3-yl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 71213419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).