2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C30H32N2O4 — CID 175636426

IUPAC2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2n1C
InChIInChI=1S/C30H32N2O4/c1-19(22-11-7-6-8-12-22)31-28(33)23-14-15-25-26(20(2)32(5)27(25)18-23)17-21-10-9-13-24(16-21)36-30(3,4)29(34)35/h6-16,18-19H,17H2,1-5H3,(H,31,33)(H,34,35)/t19-/m0/s1
InChIKeyWOIWQOYHWATSIH-IBGZPJMESA-N
MW484.60 g/mol
LogP5.81
Rot. Bonds8

About 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 175636426) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID175636426
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2n1C
InChIInChI=1S/C30H32N2O4/c1-19(22-11-7-6-8-12-22)31-28(33)23-14-15-25-26(20(2)32(5)27(25)18-23)17-21-10-9-13-24(16-21)36-30(3,4)29(34)35/h6-16,18-19H,17H2,1-5H3,(H,31,33)(H,34,35)/t19-/m0/s1
InChIKeyWOIWQOYHWATSIH-IBGZPJMESA-N
XLogP5.81
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.81
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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Related Compounds

2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615
2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845514
2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845629
2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845447
2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845518
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
2-[3-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845717
2-[3-[[6-[[(1R)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845468
ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
CID 171845795
2-methyl-2-[3-[[2-methyl-5-[[(1S)-1-phenylethyl]carbamoyl]benzimidazol-1-yl]methyl]phenoxy]propanoic acid
CID 175635955
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
CID 171845438

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 175636426) is 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1c(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2n1C.
What is the InChIKey of 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WOIWQOYHWATSIH-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32N2O4/c1-19(22-11-7-6-8-12-22)31-28(33)23-14-15-25-26(20(2)32(5)27(25)18-23)17-21-10-9-13-24(16-21)36-30(3,4)29(34)35/h6-16,18-19H,17H2,1-5H3,(H,31,33)(H,34,35)/t19-/m0/s1.
What are the key properties of 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 484.60 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 175636426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).