(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

C32H33ClN2O4 — CID 71075606

IUPAC(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H33ClN2O4/c1-18-20(3)35(17-26-15-27(11-12-29(26)33)39-21(4)32(37)38)30-13-10-25(16-28(18)30)31(36)34-19(2)23-6-5-7-24(14-23)22-8-9-22/h5-7,10-16,19,21-22H,8-9,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21-/m0/s1
InChIKeyBWSVTVVRQBRYCG-FPOVZHCZSA-N
MW545.08 g/mol
LogP7.18
Rot. Bonds9

About (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71075606) has the molecular formula C32H33ClN2O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID71075606
Molecular FormulaC32H33ClN2O4
Molecular Weight545.08 g/mol
Exact Mass544.21
IUPAC Name(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H33ClN2O4/c1-18-20(3)35(17-26-15-27(11-12-29(26)33)39-21(4)32(37)38)30-13-10-25(16-28(18)30)31(36)34-19(2)23-6-5-7-24(14-23)22-8-9-22/h5-7,10-16,19,21-22H,8-9,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21-/m0/s1
InChIKeyBWSVTVVRQBRYCG-FPOVZHCZSA-N
XLogP7.18
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 57.18
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-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (CID 71075606) is (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is BWSVTVVRQBRYCG-FPOVZHCZSA-N. The full InChI is InChI=1S/C32H33ClN2O4/c1-18-20(3)35(17-26-15-27(11-12-29(26)33)39-21(4)32(37)38)30-13-10-25(16-28(18)30)31(36)34-19(2)23-6-5-7-24(14-23)22-8-9-22/h5-7,10-16,19,21-22H,8-9,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 545.08 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).