2-methylbenzene-1,3-dicarboxylic acid;1-methylindole

C18H17NO4 — CID 158400940

IUPAC2-methylbenzene-1,3-dicarboxylic acid;1-methylindole
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cn1ccc2ccccc21
InChIInChI=1S/C9H9N.C9H8O4/c1-10-7-6-8-4-2-3-5-9(8)10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-7H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGYCANRVWLSRDEA-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.57
Rot. Bonds2

About 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole

2-methylbenzene-1,3-dicarboxylic acid;1-methylindole (PubChem CID 158400940) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;1-methylindole
PubChem CID158400940
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;1-methylindole
SMILESCc1c(C(=O)O)cccc1C(=O)O.Cn1ccc2ccccc21
InChIInChI=1S/C9H9N.C9H8O4/c1-10-7-6-8-4-2-3-5-9(8)10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-7H,1H3;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGYCANRVWLSRDEA-UHFFFAOYSA-N
XLogP3.57
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Carmoxirole
CID 57364
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
1-benzyl-1H-indole-3-carboxylic acid
CID 33671
1-Methylindole-3-carboxylic acid
CID 854040
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 9826902
4-(7,7,10,10-Tetramethyl-1-pyridin-3-yl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoic acid
CID 10322761
4-[7,7,10,10-Tetramethyl-1-(pyridin-2-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10390876
US9682968, Example-25a (+)
CID 90466447
1-Methyl-1H-indole-6-carboxylic acid
CID 19819261
1,2,3-Trimethyl-1H-indole-5-carboxylic acid
CID 609042

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole (CID 158400940) is 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole is Cc1c(C(=O)O)cccc1C(=O)O.Cn1ccc2ccccc21.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole?
The InChIKey is GYCANRVWLSRDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H8O4/c1-10-7-6-8-4-2-3-5-9(8)10;1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-7H,1H3;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole?
2-methylbenzene-1,3-dicarboxylic acid;1-methylindole has a molecular weight of 311.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;1-methylindole is sourced from PubChem (CID 158400940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).