methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate

C21H22ClNO2 — CID 71070781

IUPACmethyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2cccc(C)c2)c2cc(Cl)c(C)cc12
InChIInChI=1S/C21H22ClNO2/c1-13-6-5-7-16(8-13)12-23-15(3)17(10-21(24)25-4)18-9-14(2)19(22)11-20(18)23/h5-9,11H,10,12H2,1-4H3
InChIKeyQSTMBRMPMUGLBD-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.98
Rot. Bonds4

About methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate

methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate (PubChem CID 71070781) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate
PubChem CID71070781
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Namemethyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate
SMILESCOC(=O)Cc1c(C)n(Cc2cccc(C)c2)c2cc(Cl)c(C)cc12
InChIInChI=1S/C21H22ClNO2/c1-13-6-5-7-16(8-13)12-23-15(3)17(10-21(24)25-4)18-9-14(2)19(22)11-20(18)23/h5-9,11H,10,12H2,1-4H3
InChIKeyQSTMBRMPMUGLBD-UHFFFAOYSA-N
XLogP4.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate 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-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 58443424
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
methyl 2-[1-(2-aminoethyl)-2,5-dimethylindol-3-yl]acetate
CID 83948475
(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid
CID 87585745
2-[1-[(3-aminophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 10712051
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-[1-[(3-chlorophenyl)methyl]-5-ethoxycarbonyl-2-methylindol-3-yl]acetic acid
CID 23368758
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate?
The IUPAC name of methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate (CID 71070781) is methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate is COC(=O)Cc1c(C)n(Cc2cccc(C)c2)c2cc(Cl)c(C)cc12.
What is the InChIKey of methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate?
The InChIKey is QSTMBRMPMUGLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-13-6-5-7-16(8-13)12-23-15(3)17(10-21(24)25-4)18-9-14(2)19(22)11-20(18)23/h5-9,11H,10,12H2,1-4H3.
What are the key properties of methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate?
methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate has a molecular weight of 355.87 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate is sourced from PubChem (CID 71070781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).