2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid

C28H28F2N2O4 — CID 66782514

IUPAC2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid
SMILESCCN1c2ccc(F)cc2C[C@@H]1COc1cc(C)c(C(=O)Nc2cc(CC(=O)O)ccc2F)c(C)c1
InChIInChI=1S/C28H28F2N2O4/c1-4-32-21(14-19-13-20(29)6-8-25(19)32)15-36-22-9-16(2)27(17(3)10-22)28(35)31-24-11-18(12-26(33)34)5-7-23(24)30/h5-11,13,21H,4,12,14-15H2,1-3H3,(H,31,35)(H,33,34)/t21-/m1/s1
InChIKeyCXGIUCCQWOYWRL-OAQYLSRUSA-N
MW494.54 g/mol
LogP5.29
Rot. Bonds8

About 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid

2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid (PubChem CID 66782514) has the molecular formula C28H28F2N2O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid
PubChem CID66782514
Molecular FormulaC28H28F2N2O4
Molecular Weight494.54 g/mol
Exact Mass494.20
IUPAC Name2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid
SMILESCCN1c2ccc(F)cc2C[C@@H]1COc1cc(C)c(C(=O)Nc2cc(CC(=O)O)ccc2F)c(C)c1
InChIInChI=1S/C28H28F2N2O4/c1-4-32-21(14-19-13-20(29)6-8-25(19)32)15-36-22-9-16(2)27(17(3)10-22)28(35)31-24-11-18(12-26(33)34)5-7-23(24)30/h5-11,13,21H,4,12,14-15H2,1-3H3,(H,31,35)(H,33,34)/t21-/m1/s1
InChIKeyCXGIUCCQWOYWRL-OAQYLSRUSA-N
XLogP5.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid (CID 66782514) is 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid is CCN1c2ccc(F)cc2C[C@@H]1COc1cc(C)c(C(=O)Nc2cc(CC(=O)O)ccc2F)c(C)c1.
What is the InChIKey of 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid?
The InChIKey is CXGIUCCQWOYWRL-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28F2N2O4/c1-4-32-21(14-19-13-20(29)6-8-25(19)32)15-36-22-9-16(2)27(17(3)10-22)28(35)31-24-11-18(12-26(33)34)5-7-23(24)30/h5-11,13,21H,4,12,14-15H2,1-3H3,(H,31,35)(H,33,34)/t21-/m1/s1.
What are the key properties of 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid?
2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid has a molecular weight of 494.54 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[(2R)-1-ethyl-5-fluoro-2,3-dihydroindol-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 66782514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).