2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid

C29H28BrClN2O4 — CID 78002086

IUPAC2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(OC(C)C(=O)O)ccc2Cl)c2ccc(C(=O)NC(C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-22-13-24(10-11-26(22)31)37-19(4)29(35)36)27-12-7-21(14-25(16)27)28(34)32-17(2)20-5-8-23(30)9-6-20/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyHXJBOSQWCBRBJK-UHFFFAOYSA-N
MW583.91 g/mol
LogP7.07
Rot. Bonds8

About 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid

2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid (PubChem CID 78002086) has the molecular formula C29H28BrClN2O4 and a molecular weight of 583.91 g/mol. Its IUPAC name is 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
PubChem CID78002086
Molecular FormulaC29H28BrClN2O4
Molecular Weight583.91 g/mol
Exact Mass582.09
IUPAC Name2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(OC(C)C(=O)O)ccc2Cl)c2ccc(C(=O)NC(C)c3ccc(Br)cc3)cc12
InChIInChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-22-13-24(10-11-26(22)31)37-19(4)29(35)36)27-12-7-21(14-25(16)27)28(34)32-17(2)20-5-8-23(30)9-6-20/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyHXJBOSQWCBRBJK-UHFFFAOYSA-N
XLogP7.07
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.91
LogP ≤ 57.07
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
(S)-2-(3-((5-(((S)-1-(4-(tert-butyl)phenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)-4-chlorophenoxy)propanoic acid
CID 71074932
(2S)-2-[5-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-chlorophenoxy]propanoic acid
CID 71075365
(S)-2-(4-Chloro-3-((5-(((S)-1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 71075558
(S)-2-(2-Chloro-5-((5-(((S)-1-(3-isopropylphenyl)ethyl)carbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)phenoxy)propanoic acid
CID 71075579
(2S)-2-[4-chloro-3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075606
(2S)-2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075634
(2S)-2-[3-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid
CID 71075740
2-[4-[[5-[[3-(Carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 155516784
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]acetic acid
CID 54765342
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765345

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
The IUPAC name of 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid (CID 78002086) is 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid is Cc1c(C)n(Cc2cc(OC(C)C(=O)O)ccc2Cl)c2ccc(C(=O)NC(C)c3ccc(Br)cc3)cc12.
What is the InChIKey of 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
The InChIKey is HXJBOSQWCBRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrClN2O4/c1-16-18(3)33(15-22-13-24(10-11-26(22)31)37-19(4)29(35)36)27-12-7-21(14-25(16)27)28(34)32-17(2)20-5-8-23(30)9-6-20/h5-14,17,19H,15H2,1-4H3,(H,32,34)(H,35,36).
What are the key properties of 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid?
2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid has a molecular weight of 583.91 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[1-(4-bromophenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]-4-chlorophenoxy]propanoic acid is sourced from PubChem (CID 78002086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).