7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol

C21H23Cl2N3O — CID 90959309

IUPAC7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol
SMILESCN(C)[C@@H]1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(Cl)cc4)cc3c2)C1
InChIInChI=1S/C21H23Cl2N3O/c1-24(2)17-7-8-25(13-17)18-9-15-12-26(21(27)20(15)19(23)10-18)11-14-3-5-16(22)6-4-14/h3-6,9-10,12,17,27H,7-8,11,13H2,1-2H3/t17-/m1/s1
InChIKeyUYPSHLMMHBQSPB-QGZVFWFLSA-N
MW404.34 g/mol
LogP4.84
Rot. Bonds4

About 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol

7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol (PubChem CID 90959309) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol
PubChem CID90959309
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol
SMILESCN(C)[C@@H]1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(Cl)cc4)cc3c2)C1
InChIInChI=1S/C21H23Cl2N3O/c1-24(2)17-7-8-25(13-17)18-9-15-12-26(21(27)20(15)19(23)10-18)11-14-3-5-16(22)6-4-14/h3-6,9-10,12,17,27H,7-8,11,13H2,1-2H3/t17-/m1/s1
InChIKeyUYPSHLMMHBQSPB-QGZVFWFLSA-N
XLogP4.84
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol?
The IUPAC name of 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol (CID 90959309) is 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol?
The canonical SMILES for 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol is CN(C)[C@@H]1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(Cl)cc4)cc3c2)C1.
What is the InChIKey of 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol?
The InChIKey is UYPSHLMMHBQSPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-24(2)17-7-8-25(13-17)18-9-15-12-26(21(27)20(15)19(23)10-18)11-14-3-5-16(22)6-4-14/h3-6,9-10,12,17,27H,7-8,11,13H2,1-2H3/t17-/m1/s1.
What are the key properties of 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol?
7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol has a molecular weight of 404.34 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol is sourced from PubChem (CID 90959309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).