2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

C32H36N2O4 — CID 144948569

IUPAC2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C32H36N2O4/c1-20-21(2)34(19-24-8-7-9-27(16-24)38-22(3)31(36)37)29-15-12-25(17-28(20)29)30(35)33-18-23-10-13-26(14-11-23)32(4,5)6/h7-17,22H,18-19H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyQZXJWDJRQAJJLR-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.39
Rot. Bonds8

About 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 144948569) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID144948569
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C32H36N2O4/c1-20-21(2)34(19-24-8-7-9-27(16-24)38-22(3)31(36)37)29-15-12-25(17-28(20)29)30(35)33-18-23-10-13-26(14-11-23)32(4,5)6/h7-17,22H,18-19H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyQZXJWDJRQAJJLR-UHFFFAOYSA-N
XLogP6.39
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
2-[3-[[2,3-dimethyl-5-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78011291
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
1-[[3-(1-amino-1-oxopropan-2-yl)oxyphenyl]methyl]-N-[1-(4-tert-butylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 78002010
2,3-dimethyl-1-[(3-methylphenyl)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
CID 20888433
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
2-[5-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]acetic acid
CID 164889292
methyl 2-[3-[[5-[1-(4-tert-butylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetate
CID 71075177
2,3-dimethyl-1-[[3-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-N-[(3-propan-2-ylphenyl)methyl]indole-5-carboxamide
CID 144948622
N-[(4-fluorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20876874
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (CID 144948569) is 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2cccc(OC(C)C(=O)O)c2)c2ccc(C(=O)NCc3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is QZXJWDJRQAJJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-20-21(2)34(19-24-8-7-9-27(16-24)38-22(3)31(36)37)29-15-12-25(17-28(20)29)30(35)33-18-23-10-13-26(14-11-23)32(4,5)6/h7-17,22H,18-19H2,1-6H3,(H,33,35)(H,36,37).
What are the key properties of 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 512.65 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(4-tert-butylphenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 144948569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).