6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol

C21H16BrN3O — CID 135484624

IUPAC6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2cc(Br)ccc2c1/C=N/c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H16BrN3O/c22-16-3-6-18-19(21(26)25-20(18)12-16)13-24-17-4-1-14(2-5-17)11-15-7-9-23-10-8-15/h1-10,12-13,25-26H,11H2/b24-13+
InChIKeyKIWYWGNCIAFSOS-ZMOGYAJESA-N
MW406.28 g/mol
LogP5.37
Rot. Bonds4

About 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol

6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135484624) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135484624
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESOc1[nH]c2cc(Br)ccc2c1/C=N/c1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C21H16BrN3O/c22-16-3-6-18-19(21(26)25-20(18)12-16)13-24-17-4-1-14(2-5-17)11-15-7-9-23-10-8-15/h1-10,12-13,25-26H,11H2/b24-13+
InChIKeyKIWYWGNCIAFSOS-ZMOGYAJESA-N
XLogP5.37
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.37
H-Bond Donors ≤ 52
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 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135484624) is 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol is Oc1[nH]c2cc(Br)ccc2c1/C=N/c1ccc(Cc2ccncc2)cc1.
What is the InChIKey of 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is KIWYWGNCIAFSOS-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-16-3-6-18-19(21(26)25-20(18)12-16)13-24-17-4-1-14(2-5-17)11-15-7-9-23-10-8-15/h1-10,12-13,25-26H,11H2/b24-13+.
What are the key properties of 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol?
6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 406.28 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135484624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).