2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid

C25H22FNO4 — CID 118730058

IUPAC2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid
SMILESC[C@@H]1[C@@H](CC(=O)O)c2cc(OCc3ccccc3)ccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c1-16-21(14-24(28)29)22-13-20(31-15-17-5-3-2-4-6-17)11-12-23(22)27(16)25(30)18-7-9-19(26)10-8-18/h2-13,16,21H,14-15H2,1H3,(H,28,29)/t16-,21-/m1/s1
InChIKeyANLOJBTVUPUJFO-IIBYNOLFSA-N
MW419.45 g/mol
LogP5.01
Rot. Bonds6

About 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid

2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 118730058) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid
PubChem CID118730058
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid
SMILESC[C@@H]1[C@@H](CC(=O)O)c2cc(OCc3ccccc3)ccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c1-16-21(14-24(28)29)22-13-20(31-15-17-5-3-2-4-6-17)11-12-23(22)27(16)25(30)18-7-9-19(26)10-8-18/h2-13,16,21H,14-15H2,1H3,(H,28,29)/t16-,21-/m1/s1
InChIKeyANLOJBTVUPUJFO-IIBYNOLFSA-N
XLogP5.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-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-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid (CID 118730058) is 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid is C[C@@H]1[C@@H](CC(=O)O)c2cc(OCc3ccccc3)ccc2N1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is ANLOJBTVUPUJFO-IIBYNOLFSA-N. The full InChI is InChI=1S/C25H22FNO4/c1-16-21(14-24(28)29)22-13-20(31-15-17-5-3-2-4-6-17)11-12-23(22)27(16)25(30)18-7-9-19(26)10-8-18/h2-13,16,21H,14-15H2,1H3,(H,28,29)/t16-,21-/m1/s1.
What are the key properties of 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 419.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-1-(4-fluorobenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 118730058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).