2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C23H25NO3 — CID 25159485

IUPAC2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCC/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C23H25NO3/c1-3-4-5-12-19-16(2)9-8-13-20(19)21(25)24-23(22(26)27)14-17-10-6-7-11-18(17)15-23/h5-13H,3-4,14-15H2,1-2H3,(H,24,25)(H,26,27)/b12-5+
InChIKeyMXEZMFDQDAPMOI-LFYBBSHMSA-N
MW363.46 g/mol
LogP4.16
Rot. Bonds6

About 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 25159485) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID25159485
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCC/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C23H25NO3/c1-3-4-5-12-19-16(2)9-8-13-20(19)21(25)24-23(22(26)27)14-17-10-6-7-11-18(17)15-23/h5-13H,3-4,14-15H2,1-2H3,(H,24,25)(H,26,27)/b12-5+
InChIKeyMXEZMFDQDAPMOI-LFYBBSHMSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 25159485) is 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CCC/C=C/c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is MXEZMFDQDAPMOI-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H25NO3/c1-3-4-5-12-19-16(2)9-8-13-20(19)21(25)24-23(22(26)27)14-17-10-6-7-11-18(17)15-23/h5-13H,3-4,14-15H2,1-2H3,(H,24,25)(H,26,27)/b12-5+.
What are the key properties of 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-[(E)-pent-1-enyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 25159485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).