4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid

C22H24BrNO3 — CID 10252093

IUPAC4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
SMILESCOc1ccc2c(c1)c(CCC(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C22H24BrNO3/c1-14(22(25)26)4-10-19-15(2)24(13-16-5-7-17(23)8-6-16)21-11-9-18(27-3)12-20(19)21/h5-9,11-12,14H,4,10,13H2,1-3H3,(H,25,26)
InChIKeySHQVLLYZMUMEPR-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.42
Rot. Bonds7

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

4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid (PubChem CID 10252093) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
PubChem CID10252093
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
SMILESCOc1ccc2c(c1)c(CCC(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C22H24BrNO3/c1-14(22(25)26)4-10-19-15(2)24(13-16-5-7-17(23)8-6-16)21-11-9-18(27-3)12-20(19)21/h5-9,11-12,14H,4,10,13H2,1-3H3,(H,25,26)
InChIKeySHQVLLYZMUMEPR-UHFFFAOYSA-N
XLogP5.42
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl]propanedioate
CID 134906995
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
CID 19041632
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
ethyl 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2,2-dimethylbutanoate
CID 19041716
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
CID 19041650
3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 22148971
3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
CID 18768714
4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 19041730
(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
CID 59848564
4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid
CID 19041694
dimethyl 2-[2-[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]ethyl]propanedioate
CID 134906794
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid (CID 10252093) is 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid is COc1ccc2c(c1)c(CCC(C)C(=O)O)c(C)n2Cc1ccc(Br)cc1.
What is the InChIKey of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid?
The InChIKey is SHQVLLYZMUMEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-14(22(25)26)4-10-19-15(2)24(13-16-5-7-17(23)8-6-16)21-11-9-18(27-3)12-20(19)21/h5-9,11-12,14H,4,10,13H2,1-3H3,(H,25,26).
What are the key properties of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid?
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid has a molecular weight of 430.34 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid is sourced from PubChem (CID 10252093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).