[2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate

C31H26N4O4 — CID 140520185

IUPAC[2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
SMILESCOc1ccc(Cn2cc3cc(OC(=O)c4ccc5nn(Cc6ccc(OC)cc6)cc5c4)ccc3n2)cc1
InChIInChI=1S/C31H26N4O4/c1-37-26-8-3-21(4-9-26)17-34-19-24-15-23(7-13-29(24)32-34)31(36)39-28-12-14-30-25(16-28)20-35(33-30)18-22-5-10-27(38-2)11-6-22/h3-16,19-20H,17-18H2,1-2H3
InChIKeyMJDZGJWSWNTWTO-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.72
Rot. Bonds8

About [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate

[2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate (PubChem CID 140520185) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
PubChem CID140520185
Molecular FormulaC31H26N4O4
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Name[2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
SMILESCOc1ccc(Cn2cc3cc(OC(=O)c4ccc5nn(Cc6ccc(OC)cc6)cc5c4)ccc3n2)cc1
InChIInChI=1S/C31H26N4O4/c1-37-26-8-3-21(4-9-26)17-34-19-24-15-23(7-13-29(24)32-34)31(36)39-28-12-14-30-25(16-28)20-35(33-30)18-22-5-10-27(38-2)11-6-22/h3-16,19-20H,17-18H2,1-2H3
InChIKeyMJDZGJWSWNTWTO-UHFFFAOYSA-N
XLogP5.72
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indazole-5-carboxylic acid
CID 44138105
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indazol-2-yl]methyl]benzoic acid
CID 155564271
1-[2-Oxo-3-(4-phenoxyphenoxy)propyl]indazole-5-carboxylic acid
CID 162643582
N-[(E)-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-1-ethyl-2-methylindazol-2-ium-5-carboxamide
CID 9687773
1H-Indazol-5-ol, 1-benzoyl-, benzoate (ester)
CID 215748
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid
CID 146000639
methyl 3-{4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]phenoxy}benzoate
CID 67021520
1-(2-Isobutoxy-5-trifluoromethoxy-benzyl)-1H-indazole-5-carboxylic acid
CID 71626191
1-[[5-(2-Methylpropoxy)-2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 71626449
1-(5-Difluoromethoxy-2-isobutoxy-benzyl)-1H-indazole-5-carboxylic acid
CID 71626996
1-[5-(2,2-Difluoro-ethoxy)-2-isobutoxy-benzyl]-1H-indazole-5-carboxylic acid
CID 71626999
1-(2-Isobutoxy-5-trifluoromethoxy-benzyl)-1H-indazole-5-carboxylic acid methyl ester
CID 86690429

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate (CID 140520185) is [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate is COc1ccc(Cn2cc3cc(OC(=O)c4ccc5nn(Cc6ccc(OC)cc6)cc5c4)ccc3n2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate?
The InChIKey is MJDZGJWSWNTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c1-37-26-8-3-21(4-9-26)17-34-19-24-15-23(7-13-29(24)32-34)31(36)39-28-12-14-30-25(16-28)20-35(33-30)18-22-5-10-27(38-2)11-6-22/h3-16,19-20H,17-18H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate?
[2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]indazol-5-yl] 2-[(4-methoxyphenyl)methyl]indazole-5-carboxylate is sourced from PubChem (CID 140520185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).