(2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid

C33H37FN2O4 — CID 71075034

IUPAC(2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2F)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H37FN2O4/c1-19-21(3)36(18-25-16-27(13-14-29(25)34)40-22(4)32(38)39)30-15-10-24(17-28(19)30)31(37)35-20(2)23-8-11-26(12-9-23)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1
InChIKeyACMRGQBFZUCBKA-UNMCSNQZSA-N
MW544.67 g/mol
LogP7.09
Rot. Bonds8

About (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid

(2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid (PubChem CID 71075034) has the molecular formula C33H37FN2O4 and a molecular weight of 544.67 g/mol. Its IUPAC name is (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
PubChem CID71075034
Molecular FormulaC33H37FN2O4
Molecular Weight544.67 g/mol
Exact Mass544.27
IUPAC Name(2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2F)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C33H37FN2O4/c1-19-21(3)36(18-25-16-27(13-14-29(25)34)40-22(4)32(38)39)30-15-10-24(17-28(19)30)31(37)35-20(2)23-8-11-26(12-9-23)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1
InChIKeyACMRGQBFZUCBKA-UNMCSNQZSA-N
XLogP7.09
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid (CID 71075034) is (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid is Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2F)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The InChIKey is ACMRGQBFZUCBKA-UNMCSNQZSA-N. The full InChI is InChI=1S/C33H37FN2O4/c1-19-21(3)36(18-25-16-27(13-14-29(25)34)40-22(4)32(38)39)30-15-10-24(17-28(19)30)31(37)35-20(2)23-8-11-26(12-9-23)33(5,6)7/h8-17,20,22H,18H2,1-7H3,(H,35,37)(H,38,39)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
(2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid has a molecular weight of 544.67 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 71075034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).