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

C22H24BrNO4 — CID 19041632

IUPAC4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
SMILESCOc1ccc2c(c1)c(CCC(C)(O)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C22H24BrNO4/c1-14-18(10-11-22(2,27)21(25)26)19-12-17(28-3)8-9-20(19)24(14)13-15-4-6-16(23)7-5-15/h4-9,12,27H,10-11,13H2,1-3H3,(H,25,26)
InChIKeyMZPHSSCFBYXZJT-UHFFFAOYSA-N
MW446.34 g/mol
LogP4.54
Rot. Bonds7

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

4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid (PubChem CID 19041632) has the molecular formula C22H24BrNO4 and a molecular weight of 446.34 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
PubChem CID19041632
Molecular FormulaC22H24BrNO4
Molecular Weight446.34 g/mol
Exact Mass445.09
IUPAC Name4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid
SMILESCOc1ccc2c(c1)c(CCC(C)(O)C(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C22H24BrNO4/c1-14-18(10-11-22(2,27)21(25)26)19-12-17(28-3)8-9-20(19)24(14)13-15-4-6-16(23)7-5-15/h4-9,12,27H,10-11,13H2,1-3H3,(H,25,26)
InChIKeyMZPHSSCFBYXZJT-UHFFFAOYSA-N
XLogP4.54
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.54
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

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]-2-methylbutanoic acid
CID 10252093
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
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]-3-methylbutanamide
CID 19041650
4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 19041730
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
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethyl nitrate
CID 10292821
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid (CID 19041632) is 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid is COc1ccc2c(c1)c(CCC(C)(O)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-hydroxy-2-methylbutanoic acid?
The InChIKey is MZPHSSCFBYXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO4/c1-14-18(10-11-22(2,27)21(25)26)19-12-17(28-3)8-9-20(19)24(14)13-15-4-6-16(23)7-5-15/h4-9,12,27H,10-11,13H2,1-3H3,(H,25,26).
What are the key properties of 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid?
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid has a molecular weight of 446.34 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-hydroxy-2-methylbutanoic acid is sourced from PubChem (CID 19041632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).