5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol

C16H13ClN2O2 — CID 135482145

IUPAC5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOCc1ccc(/N=C/c2c(O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H13ClN2O2/c17-11-3-6-15-13(7-11)14(16(21)19-15)8-18-12-4-1-10(9-20)2-5-12/h1-8,19-21H,9H2/b18-8+
InChIKeyLJSXGJAEEJOHHF-QGMBQPNBSA-N
MW300.75 g/mol
LogP3.77
Rot. Bonds3

About 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol

5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135482145) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135482145
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOCc1ccc(/N=C/c2c(O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C16H13ClN2O2/c17-11-3-6-15-13(7-11)14(16(21)19-15)8-18-12-4-1-10(9-20)2-5-12/h1-8,19-21H,9H2/b18-8+
InChIKeyLJSXGJAEEJOHHF-QGMBQPNBSA-N
XLogP3.77
TPSA68.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135482145) is 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol is OCc1ccc(/N=C/c2c(O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is LJSXGJAEEJOHHF-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-11-3-6-15-13(7-11)14(16(21)19-15)8-18-12-4-1-10(9-20)2-5-12/h1-8,19-21H,9H2/b18-8+.
What are the key properties of 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol?
5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 300.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135482145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).