(2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid

C29H28BrClN2O4 — CID 71075365

IUPAC(2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-20-5-11-25(31)27(13-20)37-19(4)29(35)36)26-12-8-22(14-24(16)26)28(34)32-17(2)21-6-9-23(30)10-7-21/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36)/t17-,19-/m0/s1
InChIKeyODGSDUIOJXTQJF-HKUYNNGSSA-N
MW583.91 g/mol
LogP7.07
Rot. Bonds8

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

(2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid (PubChem CID 71075365) has the molecular formula C29H28BrClN2O4 and a molecular weight of 583.91 g/mol. Its IUPAC name is (2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid
PubChem CID71075365
Molecular FormulaC29H28BrClN2O4
Molecular Weight583.91 g/mol
Exact Mass582.09
IUPAC Name(2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-20-5-11-25(31)27(13-20)37-19(4)29(35)36)26-12-8-22(14-24(16)26)28(34)32-17(2)21-6-9-23(30)10-7-21/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36)/t17-,19-/m0/s1
InChIKeyODGSDUIOJXTQJF-HKUYNNGSSA-N
XLogP7.07
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.91
LogP ≤ 57.07
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-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid (CID 71075365) is (2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid is Cc1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(Br)cc3)cc12.
What is the InChIKey of (2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
The InChIKey is ODGSDUIOJXTQJF-HKUYNNGSSA-N. The full InChI is InChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-20-5-11-25(31)27(13-20)37-19(4)29(35)36)26-12-8-22(14-24(16)26)28(34)32-17(2)21-6-9-23(30)10-7-21/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36)/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid?
(2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid has a molecular weight of 583.91 g/mol, XLogP of 7.07, 8 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-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid is sourced from PubChem (CID 71075365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).