(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

C32H36N2O5 — CID 71075520

IUPAC(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12
InChIInChI=1S/C32H36N2O5/c1-19(2)38-28-12-8-10-25(16-28)21(4)33-31(35)26-13-14-30-29(17-26)20(3)22(5)34(30)18-24-9-7-11-27(15-24)39-23(6)32(36)37/h7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37)/t21-,23-/m0/s1
InChIKeyIPLSLZRTFNLNCC-GMAHTHKFSA-N
MW528.65 g/mol
LogP6.44
Rot. Bonds10

About (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71075520) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID71075520
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12
InChIInChI=1S/C32H36N2O5/c1-19(2)38-28-12-8-10-25(16-28)21(4)33-31(35)26-13-14-30-29(17-26)20(3)22(5)34(30)18-24-9-7-11-27(15-24)39-23(6)32(36)37/h7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37)/t21-,23-/m0/s1
InChIKeyIPLSLZRTFNLNCC-GMAHTHKFSA-N
XLogP6.44
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid (CID 71075520) is (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(OC(C)C)c3)cc12.
What is the InChIKey of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is IPLSLZRTFNLNCC-GMAHTHKFSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-19(2)38-28-12-8-10-25(16-28)21(4)33-31(35)26-13-14-30-29(17-26)20(3)22(5)34(30)18-24-9-7-11-27(15-24)39-23(6)32(36)37/h7-17,19,21,23H,18H2,1-6H3,(H,33,35)(H,36,37)/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 528.65 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).