3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide

C37H31Cl2IN2O6 — CID 157088208

IUPAC3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc2c(c1)C(N1Cc3cccc(Cl)c3C1=O)CC2.I.O=C(O)c1ccc2c(c1)C(N1Cc3cccc(Cl)c3C1=O)CC2
InChIInChI=1S/C19H16ClNO3.C18H14ClNO3.HI/c1-24-19(23)12-6-5-11-7-8-16(14(11)9-12)21-10-13-3-2-4-15(20)17(13)18(21)22;19-14-3-1-2-12-9-20(17(21)16(12)14)15-7-6-10-4-5-11(18(22)23)8-13(10)15;/h2-6,9,16H,7-8,10H2,1H3;1-5,8,15H,6-7,9H2,(H,22,23);1H
InChIKeyZCJIXBRBQDTCIF-UHFFFAOYSA-N
MW797.47 g/mol
LogP8.07
Rot. Bonds4

About 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide

3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide (PubChem CID 157088208) has the molecular formula C37H31Cl2IN2O6 and a molecular weight of 797.47 g/mol. Its IUPAC name is 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide.

Molecular Properties

Compound Name3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide
PubChem CID157088208
Molecular FormulaC37H31Cl2IN2O6
Molecular Weight797.47 g/mol
Exact Mass796.06
IUPAC Name3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide
SMILESCOC(=O)c1ccc2c(c1)C(N1Cc3cccc(Cl)c3C1=O)CC2.I.O=C(O)c1ccc2c(c1)C(N1Cc3cccc(Cl)c3C1=O)CC2
InChIInChI=1S/C19H16ClNO3.C18H14ClNO3.HI/c1-24-19(23)12-6-5-11-7-8-16(14(11)9-12)21-10-13-3-2-4-15(20)17(13)18(21)22;19-14-3-1-2-12-9-20(17(21)16(12)14)15-7-6-10-4-5-11(18(22)23)8-13(10)15;/h2-6,9,16H,7-8,10H2,1H3;1-5,8,15H,6-7,9H2,(H,22,23);1H
InChIKeyZCJIXBRBQDTCIF-UHFFFAOYSA-N
XLogP8.07
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.47
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
The IUPAC name of 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide (CID 157088208) is 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide.
What is the SMILES notation for 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
The canonical SMILES for 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide is COC(=O)c1ccc2c(c1)C(N1Cc3cccc(Cl)c3C1=O)CC2.I.O=C(O)c1ccc2c(c1)C(N1Cc3cccc(Cl)c3C1=O)CC2.
What is the InChIKey of 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
The InChIKey is ZCJIXBRBQDTCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3.C18H14ClNO3.HI/c1-24-19(23)12-6-5-11-7-8-16(14(11)9-12)21-10-13-3-2-4-15(20)17(13)18(21)22;19-14-3-1-2-12-9-20(17(21)16(12)14)15-7-6-10-4-5-11(18(22)23)8-13(10)15;/h2-6,9,16H,7-8,10H2,1H3;1-5,8,15H,6-7,9H2,(H,22,23);1H.
What are the key properties of 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide?
3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide has a molecular weight of 797.47 g/mol, XLogP of 8.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl 3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate;hydroiodide is sourced from PubChem (CID 157088208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).