N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide

C20H14BrN3O3 — CID 1050085

IUPACN-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1ccc2[nH]c(O)c(/N=N/C(=O)c3cc4ccccc4cc3O)c2c1Br
InChIInChI=1S/C20H14BrN3O3/c1-10-6-7-14-16(17(10)21)18(20(27)22-14)23-24-19(26)13-8-11-4-2-3-5-12(11)9-15(13)25/h2-9,22,25,27H,1H3/b24-23+
InChIKeyBMKMLNCESMMAPC-WCWDXBQESA-N
MW424.25 g/mol
LogP5.73
Rot. Bonds2

About N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide

N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 1050085) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID1050085
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC NameN-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1ccc2[nH]c(O)c(/N=N/C(=O)c3cc4ccccc4cc3O)c2c1Br
InChIInChI=1S/C20H14BrN3O3/c1-10-6-7-14-16(17(10)21)18(20(27)22-14)23-24-19(26)13-8-11-4-2-3-5-12(11)9-15(13)25/h2-9,22,25,27H,1H3/b24-23+
InChIKeyBMKMLNCESMMAPC-WCWDXBQESA-N
XLogP5.73
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide (CID 1050085) is N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide is Cc1ccc2[nH]c(O)c(/N=N/C(=O)c3cc4ccccc4cc3O)c2c1Br.
What is the InChIKey of N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is BMKMLNCESMMAPC-WCWDXBQESA-N. The full InChI is InChI=1S/C20H14BrN3O3/c1-10-6-7-14-16(17(10)21)18(20(27)22-14)23-24-19(26)13-8-11-4-2-3-5-12(11)9-15(13)25/h2-9,22,25,27H,1H3/b24-23+.
What are the key properties of N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide?
N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 424.25 g/mol, XLogP of 5.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 1050085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).