[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate

C29H27Cl2N3O6 — CID 110169739

IUPAC[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
SMILESCOC(=O)CCCCC(=O)Nc1ccc(Cn2nc(OC(=O)c3c(Cl)cccc3Cl)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H27Cl2N3O6/c1-38-20-14-15-24-21(16-20)28(40-29(37)27-22(30)6-5-7-23(27)31)33-34(24)17-18-10-12-19(13-11-18)32-25(35)8-3-4-9-26(36)39-2/h5-7,10-16H,3-4,8-9,17H2,1-2H3,(H,32,35)
InChIKeySMJQXPQERCYWOO-UHFFFAOYSA-N
MW584.46 g/mol
LogP6.29
Rot. Bonds11

About [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate

[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate (PubChem CID 110169739) has the molecular formula C29H27Cl2N3O6 and a molecular weight of 584.46 g/mol. Its IUPAC name is [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
PubChem CID110169739
Molecular FormulaC29H27Cl2N3O6
Molecular Weight584.46 g/mol
Exact Mass583.13
IUPAC Name[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
SMILESCOC(=O)CCCCC(=O)Nc1ccc(Cn2nc(OC(=O)c3c(Cl)cccc3Cl)c3cc(OC)ccc32)cc1
InChIInChI=1S/C29H27Cl2N3O6/c1-38-20-14-15-24-21(16-20)28(40-29(37)27-22(30)6-5-7-23(27)31)33-34(24)17-18-10-12-19(13-11-18)32-25(35)8-3-4-9-26(36)39-2/h5-7,10-16H,3-4,8-9,17H2,1-2H3,(H,32,35)
InChIKeySMJQXPQERCYWOO-UHFFFAOYSA-N
XLogP6.29
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.46
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate with MolForge

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Related Compounds

[5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169738
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
CID 110169703
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
CID 110169592
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate
CID 110169691
methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate
CID 168798775
1-benzyl-N-(3-chlorophenyl)-5-methoxyindazol-3-amine
CID 69189312
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 141060915
11-bromo-N-(4-methoxyphenyl)undecanamide
CID 51058288

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The IUPAC name of [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate (CID 110169739) is [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate.
What is the SMILES notation for [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The canonical SMILES for [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate is COC(=O)CCCCC(=O)Nc1ccc(Cn2nc(OC(=O)c3c(Cl)cccc3Cl)c3cc(OC)ccc32)cc1.
What is the InChIKey of [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The InChIKey is SMJQXPQERCYWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O6/c1-38-20-14-15-24-21(16-20)28(40-29(37)27-22(30)6-5-7-23(27)31)33-34(24)17-18-10-12-19(13-11-18)32-25(35)8-3-4-9-26(36)39-2/h5-7,10-16H,3-4,8-9,17H2,1-2H3,(H,32,35).
What are the key properties of [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate has a molecular weight of 584.46 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate is sourced from PubChem (CID 110169739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).