2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid

C18H17NO4S — CID 95632078

IUPAC2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CN(S(=O)(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO4S/c20-18(21)12-15-13-19(17-9-5-4-8-16(15)17)24(22,23)11-10-14-6-2-1-3-7-14/h1-11,15H,12-13H2,(H,20,21)/b11-10+/t15-/m1/s1
InChIKeyODUBMACHSLJNKE-AUECHBEKSA-N
MW343.40 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid

2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 95632078) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid
PubChem CID95632078
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CN(S(=O)(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C18H17NO4S/c20-18(21)12-15-13-19(17-9-5-4-8-16(15)17)24(22,23)11-10-14-6-2-1-3-7-14/h1-11,15H,12-13H2,(H,20,21)/b11-10+/t15-/m1/s1
InChIKeyODUBMACHSLJNKE-AUECHBEKSA-N
XLogP3.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid (CID 95632078) is 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid is O=C(O)C[C@@H]1CN(S(=O)(=O)/C=C/c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is ODUBMACHSLJNKE-AUECHBEKSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-18(21)12-15-13-19(17-9-5-4-8-16(15)17)24(22,23)11-10-14-6-2-1-3-7-14/h1-11,15H,12-13H2,(H,20,21)/b11-10+/t15-/m1/s1.
What are the key properties of 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid?
2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 343.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 95632078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).