5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate

C32H31NO5 — CID 159094125

IUPAC5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1=Cc2cc(C)c(C)cc2C1.Cc1cc2c(cc1C)CC(C(=O)O)=C2
InChIInChI=1S/C20H19NO3.C12H12O2/c1-12-8-14-10-16(11-15(14)9-13(12)2)19(22)21-18-7-5-4-6-17(18)20(23)24-3;1-7-3-9-5-11(12(13)14)6-10(9)4-8(7)2/h4-10H,11H2,1-3H3,(H,21,22);3-5H,6H2,1-2H3,(H,13,14)
InChIKeyKCLDTYJEYOBXTI-UHFFFAOYSA-N
MW509.60 g/mol
LogP6.00
Rot. Bonds4

About 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate

5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate (PubChem CID 159094125) has the molecular formula C32H31NO5 and a molecular weight of 509.60 g/mol. Its IUPAC name is 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Name5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate
PubChem CID159094125
Molecular FormulaC32H31NO5
Molecular Weight509.60 g/mol
Exact Mass509.22
IUPAC Name5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1=Cc2cc(C)c(C)cc2C1.Cc1cc2c(cc1C)CC(C(=O)O)=C2
InChIInChI=1S/C20H19NO3.C12H12O2/c1-12-8-14-10-16(11-15(14)9-13(12)2)19(22)21-18-7-5-4-6-17(18)20(23)24-3;1-7-3-9-5-11(12(13)14)6-10(9)4-8(7)2/h4-10H,11H2,1-3H3,(H,21,22);3-5H,6H2,1-2H3,(H,13,14)
InChIKeyKCLDTYJEYOBXTI-UHFFFAOYSA-N
XLogP6.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid
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methyl 2-[(6-methyl-2H-chromene-3-carbonyl)amino]benzoate
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methyl 2-(2H-chromene-3-carbonylamino)benzoate
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methyl 2-[(6-tert-butyl-2H-chromene-3-carbonyl)amino]benzoate
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methyl 2-[(3-fluoro-5-methylbenzoyl)amino]benzoate
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methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
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methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
methyl 2-[(3,6-dimethylpyridazine-4-carbonyl)amino]benzoate
CID 115872529
methyl 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]benzoate
CID 66495211
methyl 2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110861610

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate?
The IUPAC name of 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate (CID 159094125) is 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate.
What is the SMILES notation for 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate?
The canonical SMILES for 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C1=Cc2cc(C)c(C)cc2C1.Cc1cc2c(cc1C)CC(C(=O)O)=C2.
What is the InChIKey of 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate?
The InChIKey is KCLDTYJEYOBXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C12H12O2/c1-12-8-14-10-16(11-15(14)9-13(12)2)19(22)21-18-7-5-4-6-17(18)20(23)24-3;1-7-3-9-5-11(12(13)14)6-10(9)4-8(7)2/h4-10H,11H2,1-3H3,(H,21,22);3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate?
5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate has a molecular weight of 509.60 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1H-indene-2-carboxylic acid;methyl 2-[(5,6-dimethyl-1H-indene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 159094125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).