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

C33H37ClN2O4 — CID 171845648

IUPAC(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
SMILESCc1c(Cc2cccc(O[C@@H](C)C(=O)O)c2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C33H37ClN2O4/c1-19(22-11-14-25(15-12-22)33(4,5)6)35-31(37)24-13-16-26-27(20(2)36(7)28(26)18-24)17-23-9-8-10-29(30(23)34)40-21(3)32(38)39/h8-16,18-19,21H,17H2,1-7H3,(H,35,37)(H,38,39)/t19-,21-/m0/s1
InChIKeyIRZXPAYRZWZELN-FPOVZHCZSA-N
MW561.12 g/mol
LogP7.37
Rot. Bonds8

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

(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid (PubChem CID 171845648) has the molecular formula C33H37ClN2O4 and a molecular weight of 561.12 g/mol. Its IUPAC name is (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
PubChem CID171845648
Molecular FormulaC33H37ClN2O4
Molecular Weight561.12 g/mol
Exact Mass560.24
IUPAC Name(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
SMILESCc1c(Cc2cccc(O[C@@H](C)C(=O)O)c2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1C
InChIInChI=1S/C33H37ClN2O4/c1-19(22-11-14-25(15-12-22)33(4,5)6)35-31(37)24-13-16-26-27(20(2)36(7)28(26)18-24)17-23-9-8-10-29(30(23)34)40-21(3)32(38)39/h8-16,18-19,21H,17H2,1-7H3,(H,35,37)(H,38,39)/t19-,21-/m0/s1
InChIKeyIRZXPAYRZWZELN-FPOVZHCZSA-N
XLogP7.37
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.12
LogP ≤ 57.37
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

N-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-[(2-chloro-3-hydroxyphenyl)methyl]-1,2-dimethylindole-6-carboxamide
CID 171845438
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 175636141
2-[2-chloro-3-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075311
2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845514
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid
CID 171845587
(2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid
CID 171845797
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
CID 171845510
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid (CID 171845648) is (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid is Cc1c(Cc2cccc(O[C@@H](C)C(=O)O)c2Cl)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc2n1C.
What is the InChIKey of (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid?
The InChIKey is IRZXPAYRZWZELN-FPOVZHCZSA-N. The full InChI is InChI=1S/C33H37ClN2O4/c1-19(22-11-14-25(15-12-22)33(4,5)6)35-31(37)24-13-16-26-27(20(2)36(7)28(26)18-24)17-23-9-8-10-29(30(23)34)40-21(3)32(38)39/h8-16,18-19,21H,17H2,1-7H3,(H,35,37)(H,38,39)/t19-,21-/m0/s1.
What are the key properties of (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid?
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid has a molecular weight of 561.12 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid is sourced from PubChem (CID 171845648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).