N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

C23H20BrN5O3 — CID 135894651

IUPACN-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2cc(Br)ccc21
InChIInChI=1S/C23H20BrN5O3/c1-4-10-29-18-9-7-14(24)11-16(18)19(23(29)32)26-27-22(31)17-12-28(5-2)21-15(20(17)30)8-6-13(3)25-21/h4,6-9,11-12,32H,1,5,10H2,2-3H3/b27-26+
InChIKeyOWCAGPXGLULDKS-CYYJNZCTSA-N
MW494.35 g/mol
LogP5.26
Rot. Bonds5

About N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 135894651) has the molecular formula C23H20BrN5O3 and a molecular weight of 494.35 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID135894651
Molecular FormulaC23H20BrN5O3
Molecular Weight494.35 g/mol
Exact Mass493.07
IUPAC NameN-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2cc(Br)ccc21
InChIInChI=1S/C23H20BrN5O3/c1-4-10-29-18-9-7-14(24)11-16(18)19(23(29)32)26-27-22(31)17-12-28(5-2)21-15(20(17)30)8-6-13(3)25-21/h4,6-9,11-12,32H,1,5,10H2,2-3H3/b27-26+
InChIKeyOWCAGPXGLULDKS-CYYJNZCTSA-N
XLogP5.26
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (CID 135894651) is N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is C=CCn1c(O)c(/N=N/C(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2cc(Br)ccc21.
What is the InChIKey of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is OWCAGPXGLULDKS-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H20BrN5O3/c1-4-10-29-18-9-7-14(24)11-16(18)19(23(29)32)26-27-22(31)17-12-28(5-2)21-15(20(17)30)8-6-13(3)25-21/h4,6-9,11-12,32H,1,5,10H2,2-3H3/b27-26+.
What are the key properties of N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 494.35 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 135894651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).