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

C26H25NO5 — CID 118730057

IUPAC2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2c3ccc(OCc4ccccc4)cc3[C@H](CC(=O)O)[C@H]2C)cc1
InChIInChI=1S/C26H25NO5/c1-17-22(15-25(28)29)23-14-21(32-16-18-6-4-3-5-7-18)12-13-24(23)27(17)26(30)19-8-10-20(31-2)11-9-19/h3-14,17,22H,15-16H2,1-2H3,(H,28,29)/t17-,22-/m1/s1
InChIKeyALUZJAUMFKVGBS-VGOFRKELSA-N
MW431.49 g/mol
LogP4.88
Rot. Bonds7

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

2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 118730057) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid
PubChem CID118730057
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N2c3ccc(OCc4ccccc4)cc3[C@H](CC(=O)O)[C@H]2C)cc1
InChIInChI=1S/C26H25NO5/c1-17-22(15-25(28)29)23-14-21(32-16-18-6-4-3-5-7-18)12-13-24(23)27(17)26(30)19-8-10-20(31-2)11-9-19/h3-14,17,22H,15-16H2,1-2H3,(H,28,29)/t17-,22-/m1/s1
InChIKeyALUZJAUMFKVGBS-VGOFRKELSA-N
XLogP4.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid (CID 118730057) is 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid is COc1ccc(C(=O)N2c3ccc(OCc4ccccc4)cc3[C@H](CC(=O)O)[C@H]2C)cc1.
What is the InChIKey of 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is ALUZJAUMFKVGBS-VGOFRKELSA-N. The full InChI is InChI=1S/C26H25NO5/c1-17-22(15-25(28)29)23-14-21(32-16-18-6-4-3-5-7-18)12-13-24(23)27(17)26(30)19-8-10-20(31-2)11-9-19/h3-14,17,22H,15-16H2,1-2H3,(H,28,29)/t17-,22-/m1/s1.
What are the key properties of 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid?
2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-1-(4-methoxybenzoyl)-2-methyl-5-phenylmethoxy-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 118730057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).