3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid

C18H17NO2 — CID 83969302

IUPAC3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(C)c3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-12-7-9-14(10-8-12)11-19-16-6-4-3-5-15(16)13(2)17(19)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyNMCMZZWLZBQXTO-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.00
Rot. Bonds3

About 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid

3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 83969302) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID83969302
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(C)c3ccccc32)cc1
InChIInChI=1S/C18H17NO2/c1-12-7-9-14(10-8-12)11-19-16-6-4-3-5-15(16)13(2)17(19)18(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyNMCMZZWLZBQXTO-UHFFFAOYSA-N
XLogP4.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207039
3-[[(3-fluorophenyl)methylamino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208962
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749
3-[[(2,3-dimethylcyclohexyl)amino]methyl]-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 53207169
1-[(2-chlorophenyl)methyl]-3-[[2-(4-methylphenyl)ethylamino]methyl]indole-2-carboxylic acid
CID 53207221
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
1-benzyl-3-[2-(4-iodophenyl)ethyl]indole-2-carboxylic acid;ethane
CID 161400733
7-fluoro-1-[(4-fluorophenyl)methyl]-3-methylindole-2-carboxylic acid
CID 83969461
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 139931360
1-[6-[3-carboxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-1-yl]hexyl]-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 174938349
3-[(benzylamino)methyl]-1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
CID 53207248
1-[2-methyl-4-[(4-methylphenyl)methyl]imidazo[1,2-a]benzimidazol-1-yl]ethanone
CID 1206183

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid (CID 83969302) is 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(C)c3ccccc32)cc1.
What is the InChIKey of 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is NMCMZZWLZBQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-7-9-14(10-8-12)11-19-16-6-4-3-5-15(16)13(2)17(19)18(20)21/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid?
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 83969302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).