2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one

C23H17ClN2O2 — CID 146381335

IUPAC2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(c1cc2ccccc2[nH]1)c1cc(Cl)ccc1O
InChIInChI=1S/C23H17ClN2O2/c24-16-9-10-21(27)18(12-16)22(20-11-14-5-2-4-8-19(14)25-20)26-13-15-6-1-3-7-17(15)23(26)28/h1-12,22,25,27H,13H2
InChIKeyKZFLSLDLNSTOPR-UHFFFAOYSA-N
MW388.85 g/mol
LogP5.27
Rot. Bonds3

About 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one

2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one (PubChem CID 146381335) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one
PubChem CID146381335
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(c1cc2ccccc2[nH]1)c1cc(Cl)ccc1O
InChIInChI=1S/C23H17ClN2O2/c24-16-9-10-21(27)18(12-16)22(20-11-14-5-2-4-8-19(14)25-20)26-13-15-6-1-3-7-17(15)23(26)28/h1-12,22,25,27H,13H2
InChIKeyKZFLSLDLNSTOPR-UHFFFAOYSA-N
XLogP5.27
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one (CID 146381335) is 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C(c1cc2ccccc2[nH]1)c1cc(Cl)ccc1O.
What is the InChIKey of 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one?
The InChIKey is KZFLSLDLNSTOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2/c24-16-9-10-21(27)18(12-16)22(20-11-14-5-2-4-8-19(14)25-20)26-13-15-6-1-3-7-17(15)23(26)28/h1-12,22,25,27H,13H2.
What are the key properties of 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one?
2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one has a molecular weight of 388.85 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 146381335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).