5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C22H22ClNO3 — CID 25161302

IUPAC5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C22H22ClNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKVHVXSLWWFDHJQ-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.42
Rot. Bonds4

About 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 25161302) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID25161302
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(Cl)cc2C1
InChIInChI=1S/C22H22ClNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyKVHVXSLWWFDHJQ-UHFFFAOYSA-N
XLogP4.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 25161302) is 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CC(C)=Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccc(Cl)cc2C1.
What is the InChIKey of 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is KVHVXSLWWFDHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13(2)9-19-14(3)5-4-6-18(19)20(25)24-22(21(26)27)11-15-7-8-17(23)10-16(15)12-22/h4-10H,11-12H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 383.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-methyl-2-(2-methylprop-1-enyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 25161302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).