methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate

C25H20N6O4 — CID 3755170

IUPACmethyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)Cn2c(-c3ccccn3)nc3ccccc32)c2ccccc21
InChIInChI=1S/C25H20N6O4/c1-35-22(33)15-31-19-11-4-2-8-16(19)23(25(31)34)29-28-21(32)14-30-20-12-5-3-9-17(20)27-24(30)18-10-6-7-13-26-18/h2-13,34H,14-15H2,1H3/b29-28+
InChIKeyYMJFEXZPCKEQAK-ZQHSETAFSA-N
MW468.47 g/mol
LogP4.24
Rot. Bonds6

About methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate

methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate (PubChem CID 3755170) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate
PubChem CID3755170
Molecular FormulaC25H20N6O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Namemethyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)Cn2c(-c3ccccn3)nc3ccccc32)c2ccccc21
InChIInChI=1S/C25H20N6O4/c1-35-22(33)15-31-19-11-4-2-8-16(19)23(25(31)34)29-28-21(32)14-30-20-12-5-3-9-17(20)27-24(30)18-10-6-7-13-26-18/h2-13,34H,14-15H2,1H3/b29-28+
InChIKeyYMJFEXZPCKEQAK-ZQHSETAFSA-N
XLogP4.24
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate with MolForge

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 135468501
N-[2-[[1-(2-amino-2-oxoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2-pyridin-2-ylbenzimidazole-1-carboxamide
CID 3429454
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
methyl 2-[2-hydroxy-3-[(2-methylbenzoyl)diazenyl]indol-1-yl]acetate
CID 135604079
methyl 2-[2-hydroxy-3-[[2-(pyridine-3-carbonylamino)acetyl]diazenyl]indol-1-yl]acetate
CID 4203470
methyl 2-[2-hydroxy-3-[[2-(4-propylphenoxy)acetyl]diazenyl]indol-1-yl]acetate
CID 135604049
N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 1399782
methyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 1270570
ethyl 2-[2-hydroxy-3-(pyridine-2-carbonyldiazenyl)indol-1-yl]acetate
CID 1365560
methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 1417278
methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate
CID 135648157
methyl 2-[2-hydroxy-3-[(4-nitrobenzoyl)diazenyl]indol-1-yl]acetate
CID 135604078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate (CID 3755170) is methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate is COC(=O)Cn1c(O)c(/N=N/C(=O)Cn2c(-c3ccccn3)nc3ccccc32)c2ccccc21.
What is the InChIKey of methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
The InChIKey is YMJFEXZPCKEQAK-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H20N6O4/c1-35-22(33)15-31-19-11-4-2-8-16(19)23(25(31)34)29-28-21(32)14-30-20-12-5-3-9-17(20)27-24(30)18-10-6-7-13-26-18/h2-13,34H,14-15H2,1H3/b29-28+.
What are the key properties of methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate has a molecular weight of 468.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxy-3-[[2-(2-pyridin-2-ylbenzimidazol-1-yl)acetyl]diazenyl]indol-1-yl]acetate is sourced from PubChem (CID 3755170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).