2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid

C22H18Cl2N4O3S — CID 88860037

About 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid (PubChem CID 88860037) has the molecular formula C22H18Cl2N4O3S and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid
• PubChem CID: 88860037
• Molecular Formula: C22H18Cl2N4O3S
• Molecular Weight: 489.38 g/mol
• Exact Mass: 488.05
• IUPAC Name: 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid
• SMILES: O=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2C(=O)Nc1cccnc1
• InChI: InChI=1S/C22H18Cl2N4O3S/c23-15-9-16(24)11-19(10-15)32-28(13-21(29)30)18-3-4-20-14(8-18)5-7-27(20)22(31)26-17-2-1-6-25-12-17/h1-4,6,8-12H,5,7,13H2,(H,26,31)(H,29,30)
• InChIKey: JANBFKRZRJOROT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid?

The IUPAC name of 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid (CID 88860037) is 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid.

What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid?

The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid is O=C(O)CN(Sc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCN2C(=O)Nc1cccnc1.

What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid?

The InChIKey is JANBFKRZRJOROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S/c23-15-9-16(24)11-19(10-15)32-28(13-21(29)30)18-3-4-20-14(8-18)5-7-27(20)22(31)26-17-2-1-6-25-12-17/h1-4,6,8-12H,5,7,13H2,(H,26,31)(H,29,30).

What are the key properties of 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid?

2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid has a molecular weight of 489.38 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichlorophenyl)sulfanyl-[1-(pyridin-3-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetic acid is sourced from PubChem (CID 88860037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).