2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid

C32H36N2O4 — CID 54765345

IUPAC2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
SMILESCc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C32H36N2O4/c1-20-22(3)34(18-23-8-7-9-27(16-23)38-19-30(35)36)29-15-12-25(17-28(20)29)31(37)33-21(2)24-10-13-26(14-11-24)32(4,5)6/h7-17,21H,18-19H2,1-6H3,(H,33,37)(H,35,36)/t21-/m0/s1
InChIKeyPLYOIBJSBDWJCO-NRFANRHFSA-N
MW512.65 g/mol
LogP6.56
Rot. Bonds8

About 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid

2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 54765345) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
PubChem CID54765345
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Name2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
SMILESCc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C32H36N2O4/c1-20-22(3)34(18-23-8-7-9-27(16-23)38-19-30(35)36)29-15-12-25(17-28(20)29)31(37)33-21(2)24-10-13-26(14-11-24)32(4,5)6/h7-17,21H,18-19H2,1-6H3,(H,33,37)(H,35,36)/t21-/m0/s1
InChIKeyPLYOIBJSBDWJCO-NRFANRHFSA-N
XLogP6.56
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 ≤ 56.56
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

(S)-2-(5-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-2-chlorophenoxy)propanoic acid
CID 71075102
PPAR|A modulator-1
CID 71075641
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
N-[(1,2-dimethyl-1H-indol-5-yl)methyl]-3-methoxybenzamide
CID 5064384
2-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxymethyl)-benzoic acid
CID 10550471
2-(1-Benzyl-3-carbamoylmethyl-2-ethyl-1H-indol-5-yloxymethyl)-benzoic acid
CID 10623063
4'-((5-(3-methoxybenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 53239857
4'-((5-(benzo[d][1,3]dioxol-5-ylmethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074731
2-[4-[[5-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074807
(6S)-6-benzyl-4-(5-cyclopropyl-1H-indole-2-carbonyl)-1-[[3-(oxetan-3-yloxy)phenyl]methyl]piperazin-2-one
CID 122600439
(6S)-6-benzyl-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(5-methyl-1H-indole-2-carbonyl)piperazin-2-one
CID 122600718

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid (CID 54765345) is 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid is Cc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is PLYOIBJSBDWJCO-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-20-22(3)34(18-23-8-7-9-27(16-23)38-19-30(35)36)29-15-12-25(17-28(20)29)31(37)33-21(2)24-10-13-26(14-11-24)32(4,5)6/h7-17,21H,18-19H2,1-6H3,(H,33,37)(H,35,36)/t21-/m0/s1.
What are the key properties of 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 54765345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).