N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

C19H15ClN6O3 — CID 155557998

IUPACN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)/N=N/c3c(O)[nH]c4ccc(Cl)cc34)nn2)cc1
InChIInChI=1S/C19H15ClN6O3/c1-29-13-5-2-11(3-6-13)9-26-10-16(22-25-26)18(27)24-23-17-14-8-12(20)4-7-15(14)21-19(17)28/h2-8,10,21,28H,9H2,1H3/b24-23+
InChIKeyBJQSJAJSZMQSOR-WCWDXBQESA-N
MW410.82 g/mol
LogP4.10
Rot. Bonds5

About N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 155557998) has the molecular formula C19H15ClN6O3 and a molecular weight of 410.82 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID155557998
Molecular FormulaC19H15ClN6O3
Molecular Weight410.82 g/mol
Exact Mass410.09
IUPAC NameN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(C(=O)/N=N/c3c(O)[nH]c4ccc(Cl)cc34)nn2)cc1
InChIInChI=1S/C19H15ClN6O3/c1-29-13-5-2-11(3-6-13)9-26-10-16(22-25-26)18(27)24-23-17-14-8-12(20)4-7-15(14)21-19(17)28/h2-8,10,21,28H,9H2,1H3/b24-23+
InChIKeyBJQSJAJSZMQSOR-WCWDXBQESA-N
XLogP4.10
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]pyridine-4-carboxamide
CID 137172272
2-(4-chlorophenyl)-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-3H-benzimidazole-5-carboxamide
CID 172994435
N,N'-bis[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4631655
N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 1385202
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 135957695
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-3-(dimethylamino)benzamide
CID 135982620
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-[4-[(4-chlorophenyl)carbamoylamino]phenoxy]acetamide
CID 172640301
2-[4-(1H-benzimidazol-2-yl)-2-methoxyphenoxy]-N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 166593558
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide
CID 146000819
4-(4-fluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]butane-1,3-dione
CID 67092289
1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
CID 25458811
4-chloro-N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 5156367

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (CID 155557998) is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is COc1ccc(Cn2cc(C(=O)/N=N/c3c(O)[nH]c4ccc(Cl)cc34)nn2)cc1.
What is the InChIKey of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is BJQSJAJSZMQSOR-WCWDXBQESA-N. The full InChI is InChI=1S/C19H15ClN6O3/c1-29-13-5-2-11(3-6-13)9-26-10-16(22-25-26)18(27)24-23-17-14-8-12(20)4-7-15(14)21-19(17)28/h2-8,10,21,28H,9H2,1H3/b24-23+.
What are the key properties of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 410.82 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 155557998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).