N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide

C18H11BrClN3O2 — CID 5128171

IUPACN-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide
SMILESC#CCn1c(O)c(/N=N/C(=O)c2ccccc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C18H11BrClN3O2/c1-2-9-23-15-8-7-11(19)10-13(15)16(18(23)25)21-22-17(24)12-5-3-4-6-14(12)20/h1,3-8,10,25H,9H2/b22-21+
InChIKeyBRLZTYNYOCSRJX-QURGRASLSA-N
MW416.66 g/mol
LogP5.32
Rot. Bonds3

About N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide

N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide (PubChem CID 5128171) has the molecular formula C18H11BrClN3O2 and a molecular weight of 416.66 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide
PubChem CID5128171
Molecular FormulaC18H11BrClN3O2
Molecular Weight416.66 g/mol
Exact Mass414.97
IUPAC NameN-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide
SMILESC#CCn1c(O)c(/N=N/C(=O)c2ccccc2Cl)c2cc(Br)ccc21
InChIInChI=1S/C18H11BrClN3O2/c1-2-9-23-15-8-7-11(19)10-13(15)16(18(23)25)21-22-17(24)12-5-3-4-6-14(12)20/h1,3-8,10,25H,9H2/b22-21+
InChIKeyBRLZTYNYOCSRJX-QURGRASLSA-N
XLogP5.32
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide?
The IUPAC name of N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide (CID 5128171) is N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide.
What is the SMILES notation for N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide?
The canonical SMILES for N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide is C#CCn1c(O)c(/N=N/C(=O)c2ccccc2Cl)c2cc(Br)ccc21.
What is the InChIKey of N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide?
The InChIKey is BRLZTYNYOCSRJX-QURGRASLSA-N. The full InChI is InChI=1S/C18H11BrClN3O2/c1-2-9-23-15-8-7-11(19)10-13(15)16(18(23)25)21-22-17(24)12-5-3-4-6-14(12)20/h1,3-8,10,25H,9H2/b22-21+.
What are the key properties of N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide?
N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide has a molecular weight of 416.66 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxy-1-prop-2-ynylindol-3-yl)imino-2-chlorobenzamide is sourced from PubChem (CID 5128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).