1-benzyl-5,7-dimethylindole-2-carboxylic acid

C18H17NO2 — CID 83968494

IUPAC1-benzyl-5,7-dimethylindole-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)cc(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-12-8-13(2)17-15(9-12)10-16(18(20)21)19(17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyQMUBXRFTGFTXOY-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.00
Rot. Bonds3

About 1-benzyl-5,7-dimethylindole-2-carboxylic acid

1-benzyl-5,7-dimethylindole-2-carboxylic acid (PubChem CID 83968494) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-benzyl-5,7-dimethylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5,7-dimethylindole-2-carboxylic acid
PubChem CID83968494
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-benzyl-5,7-dimethylindole-2-carboxylic acid
SMILESCc1cc(C)c2c(c1)cc(C(=O)O)n2Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-12-8-13(2)17-15(9-12)10-16(18(20)21)19(17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyQMUBXRFTGFTXOY-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

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Related Compounds

1-[(3-fluorophenyl)methyl]-7-methylindole-2-carboxylic acid
CID 83968451
1-[(4-ethenyl-2-pyridinyl)methyl]-5,7-dimethylindole-2-carboxylic acid
CID 145363755
6-benzylfuro[2,3-b]pyrrole-5-carboxylic acid
CID 23825260
4-benzyl-2,3-dimethylfuro[3,2-b]pyrrole-5-carboxylic acid
CID 15259306
5-(methoxymethyl)-7-methyl-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid
CID 170299637
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
CID 110193090
benzyl 5,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-2-carboxylate
CID 22612542
1,7-dimethyl-5-phenylmethoxyindole-2-carboxylic acid
CID 145364314
1-[[4-(methylsulfamoyl)phenyl]methyl]indole-2-carboxylic acid
CID 67665431

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,7-dimethylindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5,7-dimethylindole-2-carboxylic acid (CID 83968494) is 1-benzyl-5,7-dimethylindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5,7-dimethylindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5,7-dimethylindole-2-carboxylic acid is Cc1cc(C)c2c(c1)cc(C(=O)O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-5,7-dimethylindole-2-carboxylic acid?
The InChIKey is QMUBXRFTGFTXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-8-13(2)17-15(9-12)10-16(18(20)21)19(17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 1-benzyl-5,7-dimethylindole-2-carboxylic acid?
1-benzyl-5,7-dimethylindole-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 1-benzyl-5,7-dimethylindole-2-carboxylic acid is sourced from PubChem (CID 83968494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).