4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid

C20H19Br2NO2 — CID 19041730

IUPAC4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H19Br2NO2/c1-13-17(3-2-4-20(24)25)18-11-16(22)9-10-19(18)23(13)12-14-5-7-15(21)8-6-14/h5-11H,2-4,12H2,1H3,(H,24,25)
InChIKeyBLTDNBHVZXWFEX-UHFFFAOYSA-N
MW465.19 g/mol
LogP5.93
Rot. Bonds6

About 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid

4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid (PubChem CID 19041730) has the molecular formula C20H19Br2NO2 and a molecular weight of 465.19 g/mol. Its IUPAC name is 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
PubChem CID19041730
Molecular FormulaC20H19Br2NO2
Molecular Weight465.19 g/mol
Exact Mass462.98
IUPAC Name4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H19Br2NO2/c1-13-17(3-2-4-20(24)25)18-11-16(22)9-10-19(18)23(13)12-14-5-7-15(21)8-6-14/h5-11H,2-4,12H2,1H3,(H,24,25)
InChIKeyBLTDNBHVZXWFEX-UHFFFAOYSA-N
XLogP5.93
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.19
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 22148971
(2S)-2-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 54542726
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
CID 10252093
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
CID 134906995
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid
CID 58120304
1-benzyl-5-bromo-2,3-dimethylindole
CID 25228820
2-[5-bromo-1-[(4-iodophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 22414951
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
CID 19041716
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid (CID 19041730) is 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2cc(Br)ccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid?
The InChIKey is BLTDNBHVZXWFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2NO2/c1-13-17(3-2-4-20(24)25)18-11-16(22)9-10-19(18)23(13)12-14-5-7-15(21)8-6-14/h5-11H,2-4,12H2,1H3,(H,24,25).
What are the key properties of 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid?
4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid has a molecular weight of 465.19 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 19041730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).