2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one

C36H35ClN4O2 — CID 146380969

IUPAC2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one
SMILESCN(C)C1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@@H](c3cc5ccccc5[nH]3)c3cc(Cl)ccc3O)C4)cc2)CC1
InChIInChI=1S/C36H35ClN4O2/c1-39(2)28-15-17-40(18-16-28)29-12-9-23(10-13-29)24-7-8-26-22-41(36(43)30(26)19-24)35(31-21-27(37)11-14-34(31)42)33-20-25-5-3-4-6-32(25)38-33/h3-14,19-21,28,35,38,42H,15-18,22H2,1-2H3/t35-/m1/s1
InChIKeyXFZPZZXGEQCHBN-PGUFJCEWSA-N
MW591.16 g/mol
LogP7.47
Rot. Bonds6

About 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one

2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one (PubChem CID 146380969) has the molecular formula C36H35ClN4O2 and a molecular weight of 591.16 g/mol. Its IUPAC name is 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one
PubChem CID146380969
Molecular FormulaC36H35ClN4O2
Molecular Weight591.16 g/mol
Exact Mass590.24
IUPAC Name2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one
SMILESCN(C)C1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@@H](c3cc5ccccc5[nH]3)c3cc(Cl)ccc3O)C4)cc2)CC1
InChIInChI=1S/C36H35ClN4O2/c1-39(2)28-15-17-40(18-16-28)29-12-9-23(10-13-29)24-7-8-26-22-41(36(43)30(26)19-24)35(31-21-27(37)11-14-34(31)42)33-20-25-5-3-4-6-32(25)38-33/h3-14,19-21,28,35,38,42H,15-18,22H2,1-2H3/t35-/m1/s1
InChIKeyXFZPZZXGEQCHBN-PGUFJCEWSA-N
XLogP7.47
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one
CID 146381335
2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one
CID 146380978
2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 146381045
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
CID 166509736
4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 146380981
2-[(2,3-difluoro-6-methoxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one
CID 146381102
3-[5-[4-(dimethylamino)piperidin-1-yl]pyrimidin-2-yl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 167227982
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 166135137
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-2-methylbenzamide
CID 166135182
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide
CID 174228039
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylsulfanylbenzamide
CID 166135166
2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
CID 166509757

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one (CID 146380969) is 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one is CN(C)C1CCN(c2ccc(-c3ccc4c(c3)C(=O)N([C@@H](c3cc5ccccc5[nH]3)c3cc(Cl)ccc3O)C4)cc2)CC1.
What is the InChIKey of 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is XFZPZZXGEQCHBN-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H35ClN4O2/c1-39(2)28-15-17-40(18-16-28)29-12-9-23(10-13-29)24-7-8-26-22-41(36(43)30(26)19-24)35(31-21-27(37)11-14-34(31)42)33-20-25-5-3-4-6-32(25)38-33/h3-14,19-21,28,35,38,42H,15-18,22H2,1-2H3/t35-/m1/s1.
What are the key properties of 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one?
2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 591.16 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 146380969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).