2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid

C25H22ClNO3 — CID 19935726

IUPAC2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OCc3ccccc3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO3/c1-17-22(14-25(28)29)23-13-21(30-16-19-5-3-2-4-6-19)11-12-24(23)27(17)15-18-7-9-20(26)10-8-18/h2-13H,14-16H2,1H3,(H,28,29)
InChIKeyRIVJWOYMINFCBR-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.86
Rot. Bonds7

About 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid

2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid (PubChem CID 19935726) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
PubChem CID19935726
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(OCc3ccccc3)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO3/c1-17-22(14-25(28)29)23-13-21(30-16-19-5-3-2-4-6-19)11-12-24(23)27(17)15-18-7-9-20(26)10-8-18/h2-13H,14-16H2,1H3,(H,28,29)
InChIKeyRIVJWOYMINFCBR-UHFFFAOYSA-N
XLogP5.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic 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

2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
2-methyl-1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindole-3-carboxylic acid
CID 18373351
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
2-[5-(1,3-benzothiazol-2-ylmethoxy)-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-hydroxyacetamide
CID 15288032
1-benzyl-2-methyl-5-phenylmethoxyindole-3-carbaldehyde
CID 99991385
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789
2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 4569449
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid (CID 19935726) is 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(OCc3ccccc3)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid?
The InChIKey is RIVJWOYMINFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-17-22(14-25(28)29)23-13-21(30-16-19-5-3-2-4-6-19)11-12-24(23)27(17)15-18-7-9-20(26)10-8-18/h2-13H,14-16H2,1H3,(H,28,29).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid?
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid has a molecular weight of 419.91 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid is sourced from PubChem (CID 19935726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).