2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid

C14H15N3O4S — CID 99811554

About 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid

2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 99811554) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid
• PubChem CID: 99811554
• Molecular Formula: C14H15N3O4S
• Molecular Weight: 321.36 g/mol
• Exact Mass: 321.08
• IUPAC Name: 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid
• SMILES: Cc1ncc(S(=O)(=O)N2C[C@@H](CC(=O)O)c3ccccc32)[nH]1
• InChI: InChI=1S/C14H15N3O4S/c1-9-15-7-13(16-9)22(20,21)17-8-10(6-14(18)19)11-4-2-3-5-12(11)17/h2-5,7,10H,6,8H2,1H3,(H,15,16)(H,18,19)/t10-/m1/s1
• InChIKey: ZAMAWNVRDRLEPE-SNVBAGLBSA-N
• XLogP: 1.49
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.36
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid (CID 99811554) is 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid is Cc1ncc(S(=O)(=O)N2C[C@@H](CC(=O)O)c3ccccc32)[nH]1.

What is the InChIKey of 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid?

The InChIKey is ZAMAWNVRDRLEPE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9-15-7-13(16-9)22(20,21)17-8-10(6-14(18)19)11-4-2-3-5-12(11)17/h2-5,7,10H,6,8H2,1H3,(H,15,16)(H,18,19)/t10-/m1/s1.

What are the key properties of 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid?

2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 321.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 99811554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).