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

C32H33FN2O4 — CID 71075601

IUPAC(2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H33FN2O4/c1-18-20(3)35(17-22-8-12-28(33)30(14-22)39-21(4)32(37)38)29-13-11-26(16-27(18)29)31(36)34-19(2)24-6-5-7-25(15-24)23-9-10-23/h5-8,11-16,19,21,23H,9-10,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21-/m0/s1
InChIKeyJFOOVABXXMXZLB-FPOVZHCZSA-N
MW528.62 g/mol
LogP6.67
Rot. Bonds9

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

(2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid (PubChem CID 71075601) has the molecular formula C32H33FN2O4 and a molecular weight of 528.62 g/mol. Its IUPAC name is (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid
PubChem CID71075601
Molecular FormulaC32H33FN2O4
Molecular Weight528.62 g/mol
Exact Mass528.24
IUPAC Name(2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H33FN2O4/c1-18-20(3)35(17-22-8-12-28(33)30(14-22)39-21(4)32(37)38)29-13-11-26(16-27(18)29)31(36)34-19(2)24-6-5-7-25(15-24)23-9-10-23/h5-8,11-16,19,21,23H,9-10,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21-/m0/s1
InChIKeyJFOOVABXXMXZLB-FPOVZHCZSA-N
XLogP6.67
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 56.67
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-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid (CID 71075601) is (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid is Cc1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
The InChIKey is JFOOVABXXMXZLB-FPOVZHCZSA-N. The full InChI is InChI=1S/C32H33FN2O4/c1-18-20(3)35(17-22-8-12-28(33)30(14-22)39-21(4)32(37)38)29-13-11-26(16-27(18)29)31(36)34-19(2)24-6-5-7-25(15-24)23-9-10-23/h5-8,11-16,19,21,23H,9-10,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21-/m0/s1.
What are the key properties of (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid?
(2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid has a molecular weight of 528.62 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-fluorophenoxy]propanoic acid is sourced from PubChem (CID 71075601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).