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

C33H36N2O4 — CID 71075208

IUPAC(2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid
SMILESCc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C33H36N2O4/c1-19-21(3)35(22(4)26-9-7-11-29(17-26)39-23(5)33(37)38)31-15-14-28(18-30(19)31)32(36)34-20(2)25-8-6-10-27(16-25)24-12-13-24/h6-11,14-18,20,22-24H,12-13H2,1-5H3,(H,34,36)(H,37,38)/t20-,22?,23-/m0/s1
InChIKeyLVDWBOOOLXZMRO-SLNZLALYSA-N
MW524.66 g/mol
LogP7.09
Rot. Bonds9

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

(2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid (PubChem CID 71075208) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid
PubChem CID71075208
Molecular FormulaC33H36N2O4
Molecular Weight524.66 g/mol
Exact Mass524.27
IUPAC Name(2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid
SMILESCc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C33H36N2O4/c1-19-21(3)35(22(4)26-9-7-11-29(17-26)39-23(5)33(37)38)31-15-14-28(18-30(19)31)32(36)34-20(2)25-8-6-10-27(16-25)24-12-13-24/h6-11,14-18,20,22-24H,12-13H2,1-5H3,(H,34,36)(H,37,38)/t20-,22?,23-/m0/s1
InChIKeyLVDWBOOOLXZMRO-SLNZLALYSA-N
XLogP7.09
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid (CID 71075208) is (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid is Cc1c(C)n(C(C)c2cccc(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-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
The InChIKey is LVDWBOOOLXZMRO-SLNZLALYSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-19-21(3)35(22(4)26-9-7-11-29(17-26)39-23(5)33(37)38)31-15-14-28(18-30(19)31)32(36)34-20(2)25-8-6-10-27(16-25)24-12-13-24/h6-11,14-18,20,22-24H,12-13H2,1-5H3,(H,34,36)(H,37,38)/t20-,22?,23-/m0/s1.
What are the key properties of (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
(2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid has a molecular weight of 524.66 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[1-[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).