2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

C27H23NO5S — CID 10162431

IUPAC2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CSc3ccccc3O2)cc1
InChIInChI=1S/C27H23NO5S/c1-17-13-22-19(14-26(29)30)5-4-6-23(22)28(17)27(31)18-9-11-20(12-10-18)32-15-21-16-34-25-8-3-2-7-24(25)33-21/h2-13,21H,14-16H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyGPWVMQAMHDKPPF-OAQYLSRUSA-N
MW473.55 g/mol
LogP5.20
Rot. Bonds6

About 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (PubChem CID 10162431) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
PubChem CID10162431
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Name2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CSc3ccccc3O2)cc1
InChIInChI=1S/C27H23NO5S/c1-17-13-22-19(14-26(29)30)5-4-6-23(22)28(17)27(31)18-9-11-20(12-10-18)32-15-21-16-34-25-8-3-2-7-24(25)33-21/h2-13,21H,14-16H2,1H3,(H,29,30)/t21-/m1/s1
InChIKeyGPWVMQAMHDKPPF-OAQYLSRUSA-N
XLogP5.20
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (CID 10162431) is 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CSc3ccccc3O2)cc1.
What is the InChIKey of 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The InChIKey is GPWVMQAMHDKPPF-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-17-13-22-19(14-26(29)30)5-4-6-23(22)28(17)27(31)18-9-11-20(12-10-18)32-15-21-16-34-25-8-3-2-7-24(25)33-21/h2-13,21H,14-16H2,1H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid has a molecular weight of 473.55 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is sourced from PubChem (CID 10162431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).