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

C22H24INO3 — CID 19041694

IUPAC4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid
SMILESCOc1ccc2c(c1)c(CC(C)CC(=O)O)c(C)n2Cc1ccc(I)cc1
InChIInChI=1S/C22H24INO3/c1-14(11-22(25)26)10-19-15(2)24(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,26)
InChIKeyJXIZLUXKXQHAQZ-UHFFFAOYSA-N
MW477.34 g/mol
LogP5.26
Rot. Bonds7

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

4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid (PubChem CID 19041694) has the molecular formula C22H24INO3 and a molecular weight of 477.34 g/mol. Its IUPAC name is 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid
PubChem CID19041694
Molecular FormulaC22H24INO3
Molecular Weight477.34 g/mol
Exact Mass477.08
IUPAC Name4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid
SMILESCOc1ccc2c(c1)c(CC(C)CC(=O)O)c(C)n2Cc1ccc(I)cc1
InChIInChI=1S/C22H24INO3/c1-14(11-22(25)26)10-19-15(2)24(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,26)
InChIKeyJXIZLUXKXQHAQZ-UHFFFAOYSA-N
XLogP5.26
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-[5-methoxy-2-methyl-1-[(4-methylphenyl)methyl]indol-3-yl]-4-methylpentan-2-one
CID 59848564
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanamide
CID 19041650
4-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-methylbutanoic acid
CID 10252093
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
2-[5-methoxy-2-methyl-1-(2-methylpropyl)indol-3-yl]acetic acid
CID 23368755
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]-2-hydroxy-2-methylbutanoic acid
CID 19041632
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
3-(2-bromoethyl)-1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindole
CID 18768714

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid (CID 19041694) is 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid is COc1ccc2c(c1)c(CC(C)CC(=O)O)c(C)n2Cc1ccc(I)cc1.
What is the InChIKey of 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid?
The InChIKey is JXIZLUXKXQHAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24INO3/c1-14(11-22(25)26)10-19-15(2)24(13-16-4-6-17(23)7-5-16)21-9-8-18(27-3)12-20(19)21/h4-9,12,14H,10-11,13H2,1-3H3,(H,25,26).
What are the key properties of 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid?
4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid has a molecular weight of 477.34 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-iodophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-3-methylbutanoic acid is sourced from PubChem (CID 19041694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).