5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid

C18H14ClNO3 — CID 172853148

IUPAC5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESO=C(O)C1CCc2cc(N3Cc4cc(Cl)ccc4C3=O)ccc21
InChIInChI=1S/C18H14ClNO3/c19-12-2-5-15-11(7-12)9-20(17(15)21)13-3-6-14-10(8-13)1-4-16(14)18(22)23/h2-3,5-8,16H,1,4,9H2,(H,22,23)
InChIKeyYIMHYNZCOSQAAL-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.61
Rot. Bonds2

About 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid

5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 172853148) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID172853148
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESO=C(O)C1CCc2cc(N3Cc4cc(Cl)ccc4C3=O)ccc21
InChIInChI=1S/C18H14ClNO3/c19-12-2-5-15-11(7-12)9-20(17(15)21)13-3-6-14-10(8-13)1-4-16(14)18(22)23/h2-3,5-8,16H,1,4,9H2,(H,22,23)
InChIKeyYIMHYNZCOSQAAL-UHFFFAOYSA-N
XLogP3.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid (CID 172853148) is 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid is O=C(O)C1CCc2cc(N3Cc4cc(Cl)ccc4C3=O)ccc21.
What is the InChIKey of 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is YIMHYNZCOSQAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-12-2-5-15-11(7-12)9-20(17(15)21)13-3-6-14-10(8-13)1-4-16(14)18(22)23/h2-3,5-8,16H,1,4,9H2,(H,22,23).
What are the key properties of 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid?
5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 172853148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).