2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid

C19H18N2O7S — CID 22816728

IUPAC2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(OCC(=O)O)cc1)C(=O)Oc1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O7S/c1-12(19(24)28-17-10-20-16-5-3-2-4-15(16)17)21-29(25,26)14-8-6-13(7-9-14)27-11-18(22)23/h2-10,12,20-21H,11H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyCJKYNLGZFDYFCV-LBPRGKRZSA-N
MW418.43 g/mol
LogP1.90
Rot. Bonds8

About 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid

2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid (PubChem CID 22816728) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid
PubChem CID22816728
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(OCC(=O)O)cc1)C(=O)Oc1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O7S/c1-12(19(24)28-17-10-20-16-5-3-2-4-15(16)17)21-29(25,26)14-8-6-13(7-9-14)27-11-18(22)23/h2-10,12,20-21H,11H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyCJKYNLGZFDYFCV-LBPRGKRZSA-N
XLogP1.90
TPSA134.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid (CID 22816728) is 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid is C[C@H](NS(=O)(=O)c1ccc(OCC(=O)O)cc1)C(=O)Oc1c[nH]c2ccccc12.
What is the InChIKey of 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid?
The InChIKey is CJKYNLGZFDYFCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-12(19(24)28-17-10-20-16-5-3-2-4-15(16)17)21-29(25,26)14-8-6-13(7-9-14)27-11-18(22)23/h2-10,12,20-21H,11H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid?
2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid has a molecular weight of 418.43 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-1-(1H-indol-3-yloxy)-1-oxopropan-2-yl]sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 22816728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).