2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C34H40N2O4 — CID 171845514

IUPAC2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc2n1C
InChIInChI=1S/C34H40N2O4/c1-21(24-10-9-11-26(19-24)33(3,4)5)35-31(37)25-14-17-28-29(22(2)36(8)30(28)20-25)18-23-12-15-27(16-13-23)40-34(6,7)32(38)39/h9-17,19-21H,18H2,1-8H3,(H,35,37)(H,38,39)/t21-/m0/s1
InChIKeyIZZOTHLELHCREL-NRFANRHFSA-N
MW540.70 g/mol
LogP7.11
Rot. Bonds8

About 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 171845514) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID171845514
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc2n1C
InChIInChI=1S/C34H40N2O4/c1-21(24-10-9-11-26(19-24)33(3,4)5)35-31(37)25-14-17-28-29(22(2)36(8)30(28)20-25)18-23-12-15-27(16-13-23)40-34(6,7)32(38)39/h9-17,19-21H,18H2,1-8H3,(H,35,37)(H,38,39)/t21-/m0/s1
InChIKeyIZZOTHLELHCREL-NRFANRHFSA-N
XLogP7.11
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
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-tert-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845629
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-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
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
2-[3-[[6-[[(1S)-1-(3-butylphenyl)ethyl]carbamoyl]-1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845518
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
CID 171845438
ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
CID 171845510
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
CID 171845648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 171845514) is 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1c(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)C)c3)cc2n1C.
What is the InChIKey of 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is IZZOTHLELHCREL-NRFANRHFSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-21(24-10-9-11-26(19-24)33(3,4)5)35-31(37)25-14-17-28-29(22(2)36(8)30(28)20-25)18-23-12-15-27(16-13-23)40-34(6,7)32(38)39/h9-17,19-21H,18H2,1-8H3,(H,35,37)(H,38,39)/t21-/m0/s1.
What are the key properties of 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 540.70 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 171845514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).