N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide

C23H15ClN6O3 — CID 146000819

IUPACN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1ccc(-n2cc(-c3ccccc3)nn2)cc1O
InChIInChI=1S/C23H15ClN6O3/c24-14-6-9-18-17(10-14)21(23(33)25-18)27-28-22(32)16-8-7-15(11-20(16)31)30-12-19(26-29-30)13-4-2-1-3-5-13/h1-12,25,31,33H/b28-27+
InChIKeyXIHOEIMSDMNESL-BYYHNAKLSA-N
MW458.87 g/mol
LogP5.40
Rot. Bonds4

About N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide

N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide (PubChem CID 146000819) has the molecular formula C23H15ClN6O3 and a molecular weight of 458.87 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide
PubChem CID146000819
Molecular FormulaC23H15ClN6O3
Molecular Weight458.87 g/mol
Exact Mass458.09
IUPAC NameN-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1ccc(-n2cc(-c3ccccc3)nn2)cc1O
InChIInChI=1S/C23H15ClN6O3/c24-14-6-9-18-17(10-14)21(23(33)25-18)27-28-22(32)16-8-7-15(11-20(16)31)30-12-19(26-29-30)13-4-2-1-3-5-13/h1-12,25,31,33H/b28-27+
InChIKeyXIHOEIMSDMNESL-BYYHNAKLSA-N
XLogP5.40
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 55.40
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide?
The IUPAC name of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide (CID 146000819) is N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide?
The canonical SMILES for N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide is O=C(/N=N/c1c(O)[nH]c2ccc(Cl)cc12)c1ccc(-n2cc(-c3ccccc3)nn2)cc1O.
What is the InChIKey of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide?
The InChIKey is XIHOEIMSDMNESL-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H15ClN6O3/c24-14-6-9-18-17(10-14)21(23(33)25-18)27-28-22(32)16-8-7-15(11-20(16)31)30-12-19(26-29-30)13-4-2-1-3-5-13/h1-12,25,31,33H/b28-27+.
What are the key properties of N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide?
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide has a molecular weight of 458.87 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 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]-2-hydroxy-4-(4-phenyltriazol-1-yl)benzamide is sourced from PubChem (CID 146000819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).