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

C14H15N3O4S — CID 99811554

IUPAC2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCc1ncc(S(=O)(=O)N2C[C@@H](CC(=O)O)c3ccccc32)[nH]1
InChIInChI=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
InChIKeyZAMAWNVRDRLEPE-SNVBAGLBSA-N
MW321.36 g/mol
LogP1.49
Rot. Bonds4

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 Name2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid
PubChem CID99811554
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[(3S)-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2,3-dihydroindol-3-yl]acetic acid
SMILESCc1ncc(S(=O)(=O)N2C[C@@H](CC(=O)O)c3ccccc32)[nH]1
InChIInChI=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
InChIKeyZAMAWNVRDRLEPE-SNVBAGLBSA-N
XLogP1.49
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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).