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

C33H38N2O4 — CID 71074925

IUPAC2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C33H38N2O4/c1-20(2)25-11-9-12-26(17-25)22(4)34-31(36)27-14-15-30-29(18-27)21(3)23(5)35(30)19-24-10-8-13-28(16-24)39-33(6,7)32(37)38/h8-18,20,22H,19H2,1-7H3,(H,34,36)(H,37,38)/t22-/m0/s1
InChIKeyUHLBFUVQAJGUJG-QFIPXVFZSA-N
MW526.68 g/mol
LogP7.16
Rot. Bonds9

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

2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 71074925) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID71074925
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C33H38N2O4/c1-20(2)25-11-9-12-26(17-25)22(4)34-31(36)27-14-15-30-29(18-27)21(3)23(5)35(30)19-24-10-8-13-28(16-24)39-33(6,7)32(37)38/h8-18,20,22H,19H2,1-7H3,(H,34,36)(H,37,38)/t22-/m0/s1
InChIKeyUHLBFUVQAJGUJG-QFIPXVFZSA-N
XLogP7.16
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.16
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 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 71074925) is 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is UHLBFUVQAJGUJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-20(2)25-11-9-12-26(17-25)22(4)34-31(36)27-14-15-30-29(18-27)21(3)23(5)35(30)19-24-10-8-13-28(16-24)39-33(6,7)32(37)38/h8-18,20,22H,19H2,1-7H3,(H,34,36)(H,37,38)/t22-/m0/s1.
What are the key properties of 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 526.68 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71074925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).