5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

C22H22N2O4 — CID 59314103

IUPAC5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC(C)C
InChIInChI=1S/C22H22N2O4/c1-13(2)28-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)10-16-8-7-15(12-23)9-17(16)11-22/h4-9,13H,10-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeySCTROFAFVZDPGV-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.01
Rot. Bonds5

About 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 59314103) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID59314103
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC(C)C
InChIInChI=1S/C22H22N2O4/c1-13(2)28-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)10-16-8-7-15(12-23)9-17(16)11-22/h4-9,13H,10-11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeySCTROFAFVZDPGV-UHFFFAOYSA-N
XLogP3.01
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-but-2-ynoxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 59314368
2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-5-fluoro-1,3-dihydroindene-2-carboxylic acid
CID 25160667
2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2,5-dicarboxylic acid
CID 59314361
2-[(3-chloro-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-[(3-chloro-2-prop-2-enoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68720996
2-[[3-methyl-2-(2-methylpropanoyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160922
2-[(2-cyclopentyl-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 25160673
methyl (2S)-5-fluoro-2-[[3-methyl-2-(2-methylpropyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314342
2-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-dihydroindene-2-carboxylic acid
CID 25159359
5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid;2-cyclobutyloxy-3-methylbenzoic acid;ethyl 2-amino-5-chloro-1,3-dihydroindene-2-carboxylate;ethyl 5-chloro-2-[(2-cyclobutyloxy-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylate
CID 160759482
2-[(2-hex-2-enyl-3-methylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
CID 68720571
methyl 2-[(3-methyl-2-prop-2-enoxybenzoyl)amino]-1,3-dihydrophenalene-2-carboxylate
CID 59314222
3-methyl-6-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-5,7-dihydrocyclopenta[c]pyridine-6-carboxylic acid
CID 59314201

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 59314103) is 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(C(=O)NC2(C(=O)O)Cc3ccc(C#N)cc3C2)c1OC(C)C.
What is the InChIKey of 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is SCTROFAFVZDPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13(2)28-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)10-16-8-7-15(12-23)9-17(16)11-22/h4-9,13H,10-11H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[(3-methyl-2-propan-2-yloxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 59314103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).