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

C29H27Cl2N3O6 — CID 110169738

IUPAC[5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
SMILESCOC(=O)CCCCC(=O)Nc1cccc(Cn2nc(OC(=O)c3c(Cl)cccc3Cl)c3cc(OC)ccc32)c1
InChIInChI=1S/C29H27Cl2N3O6/c1-38-20-13-14-24-21(16-20)28(40-29(37)27-22(30)9-6-10-23(27)31)33-34(24)17-18-7-5-8-19(15-18)32-25(35)11-3-4-12-26(36)39-2/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,32,35)
InChIKeyFJWTUVUCSRRBHO-UHFFFAOYSA-N
MW584.46 g/mol
LogP6.29
Rot. Bonds11

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

[5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate (PubChem CID 110169738) has the molecular formula C29H27Cl2N3O6 and a molecular weight of 584.46 g/mol. Its IUPAC name is [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
PubChem CID110169738
Molecular FormulaC29H27Cl2N3O6
Molecular Weight584.46 g/mol
Exact Mass583.13
IUPAC Name[5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
SMILESCOC(=O)CCCCC(=O)Nc1cccc(Cn2nc(OC(=O)c3c(Cl)cccc3Cl)c3cc(OC)ccc32)c1
InChIInChI=1S/C29H27Cl2N3O6/c1-38-20-13-14-24-21(16-20)28(40-29(37)27-22(30)9-6-10-23(27)31)33-34(24)17-18-7-5-8-19(15-18)32-25(35)11-3-4-12-26(36)39-2/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,32,35)
InChIKeyFJWTUVUCSRRBHO-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-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate with MolForge

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Related Compounds

[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169739
[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169664
[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
1-benzyl-N-(3-chlorophenyl)-5-methoxyindazol-3-amine
CID 69189312
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756
N-(3-methoxyphenyl)-4-phenylbutanamide
CID 683926
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
CID 17261857

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The IUPAC name of [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate (CID 110169738) is [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate.
What is the SMILES notation for [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The canonical SMILES for [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate is COC(=O)CCCCC(=O)Nc1cccc(Cn2nc(OC(=O)c3c(Cl)cccc3Cl)c3cc(OC)ccc32)c1.
What is the InChIKey of [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The InChIKey is FJWTUVUCSRRBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N3O6/c1-38-20-13-14-24-21(16-20)28(40-29(37)27-22(30)9-6-10-23(27)31)33-34(24)17-18-7-5-8-19(15-18)32-25(35)11-3-4-12-26(36)39-2/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,32,35).
What are the key properties of [5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate?
[5-methoxy-1-[[3-[(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-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate is sourced from PubChem (CID 110169738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).