(2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H30FNO4 — CID 134221874

IUPAC(2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(cc(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C(=O)c2ccccc2F)CC3)cc1
InChIInChI=1S/C29H30FNO4/c1-17-10-12-19(13-11-17)25-21-14-15-31(27(32)20-8-6-7-9-22(20)30)23(21)16-18(2)24(25)26(28(33)34)35-29(3,4)5/h6-13,16,26H,14-15H2,1-5H3,(H,33,34)/t26-/m0/s1
InChIKeyPFYLRMMMAGSIEH-SANMLTNESA-N
MW475.56 g/mol
LogP6.25
Rot. Bonds5

About (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134221874) has the molecular formula C29H30FNO4 and a molecular weight of 475.56 g/mol. Its IUPAC name is (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134221874
Molecular FormulaC29H30FNO4
Molecular Weight475.56 g/mol
Exact Mass475.22
IUPAC Name(2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c3c(cc(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C(=O)c2ccccc2F)CC3)cc1
InChIInChI=1S/C29H30FNO4/c1-17-10-12-19(13-11-17)25-21-14-15-31(27(32)20-8-6-7-9-22(20)30)23(21)16-18(2)24(25)26(28(33)34)35-29(3,4)5/h6-13,16,26H,14-15H2,1-5H3,(H,33,34)/t26-/m0/s1
InChIKeyPFYLRMMMAGSIEH-SANMLTNESA-N
XLogP6.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134221874) is (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c3c(cc(C)c2[C@H](OC(C)(C)C)C(=O)O)N(C(=O)c2ccccc2F)CC3)cc1.
What is the InChIKey of (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PFYLRMMMAGSIEH-SANMLTNESA-N. The full InChI is InChI=1S/C29H30FNO4/c1-17-10-12-19(13-11-17)25-21-14-15-31(27(32)20-8-6-7-9-22(20)30)23(21)16-18(2)24(25)26(28(33)34)35-29(3,4)5/h6-13,16,26H,14-15H2,1-5H3,(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 475.56 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2-fluorobenzoyl)-6-methyl-4-(4-methylphenyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134221874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).