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

C37H30Cl2N2O6 — CID 157088209

IUPAC(3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N1Cc3cccc(Cl)c3C1=O)CC2.O=C(O)c1ccc2c(c1)[C@H](N1Cc3cccc(Cl)c3C1=O)CC2
InChIInChI=1S/C19H16ClNO3.C18H14ClNO3/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)/t16-;15-/m11/s1
InChIKeyAEIMUJYXUIKLBZ-YJNKZXLUSA-N
MW669.56 g/mol
LogP7.45
Rot. Bonds4

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

(3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 157088209) has the molecular formula C37H30Cl2N2O6 and a molecular weight of 669.56 g/mol. Its IUPAC name is (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID157088209
Molecular FormulaC37H30Cl2N2O6
Molecular Weight669.56 g/mol
Exact Mass668.15
IUPAC Name(3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](N1Cc3cccc(Cl)c3C1=O)CC2.O=C(O)c1ccc2c(c1)[C@H](N1Cc3cccc(Cl)c3C1=O)CC2
InChIInChI=1S/C19H16ClNO3.C18H14ClNO3/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)/t16-;15-/m11/s1
InChIKeyAEIMUJYXUIKLBZ-YJNKZXLUSA-N
XLogP7.45
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.56
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate (CID 157088209) is (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)[C@H](N1Cc3cccc(Cl)c3C1=O)CC2.O=C(O)c1ccc2c(c1)[C@H](N1Cc3cccc(Cl)c3C1=O)CC2.
What is the InChIKey of (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is AEIMUJYXUIKLBZ-YJNKZXLUSA-N. The full InChI is InChI=1S/C19H16ClNO3.C18H14ClNO3/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)/t16-;15-/m11/s1.
What are the key properties of (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate?
(3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 669.56 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (3R)-3-(4-chloro-3-oxo-1H-isoindol-2-yl)-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 157088209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).