2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate

C50H42N6O10 — CID 159176048

IUPAC2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(C(=O)c2ccccc2)c2ccc(OC)cc21.COc1ccc2c(C(=O)c3ccccc3)n[nH]c2c1.COc1ccc2c(C(=O)c3ccccc3)nn(CC(=O)O)c2c1
InChIInChI=1S/C18H16N2O4.C17H14N2O4.C15H12N2O2/c1-23-13-8-9-14-15(10-13)20(11-16(21)24-2)19-17(14)18(22)12-6-4-3-5-7-12;1-23-12-7-8-13-14(9-12)19(10-15(20)21)18-16(13)17(22)11-5-3-2-4-6-11;1-19-11-7-8-12-13(9-11)16-17-14(12)15(18)10-5-3-2-4-6-10/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,20,21);2-9H,1H3,(H,16,17)
InChIKeyKMHDXRNSIJBGSJ-UHFFFAOYSA-N
MW886.92 g/mol
LogP7.61
Rot. Bonds13

About 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate

2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate (PubChem CID 159176048) has the molecular formula C50H42N6O10 and a molecular weight of 886.92 g/mol. Its IUPAC name is 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate.

Molecular Properties

Compound Name2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate
PubChem CID159176048
Molecular FormulaC50H42N6O10
Molecular Weight886.92 g/mol
Exact Mass886.30
IUPAC Name2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate
SMILESCOC(=O)Cn1nc(C(=O)c2ccccc2)c2ccc(OC)cc21.COc1ccc2c(C(=O)c3ccccc3)n[nH]c2c1.COc1ccc2c(C(=O)c3ccccc3)nn(CC(=O)O)c2c1
InChIInChI=1S/C18H16N2O4.C17H14N2O4.C15H12N2O2/c1-23-13-8-9-14-15(10-13)20(11-16(21)24-2)19-17(14)18(22)12-6-4-3-5-7-12;1-23-12-7-8-13-14(9-12)19(10-15(20)21)18-16(13)17(22)11-5-3-2-4-6-11;1-19-11-7-8-12-13(9-11)16-17-14(12)15(18)10-5-3-2-4-6-10/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,20,21);2-9H,1H3,(H,16,17)
InChIKeyKMHDXRNSIJBGSJ-UHFFFAOYSA-N
XLogP7.61
TPSA206.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.92
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

2-[3-(4-Fluorobenzoyl)-6-methoxyindazol-1-yl]acetic acid
CID 170857608
3-[(2-Fluorophenyl)methyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
CID 170857940
3-[[2-[6-Methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(2-methylpropyl)amino]propyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
CID 24963332
N-[6-[ethyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]hexyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
CID 24964389
N-[5-[ethyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]pentyl]-2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetamide
CID 24964391
4-[Ethyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
CID 24968658
2-(3-Benzoyl-6-methoxyindazol-1-yl)acetic acid
CID 57675511
(3-Isobutyryl-6-methoxy-1H-indazol-1-yl)acetic acid
CID 57675517
2-[3-(Cyclopentanecarbonyl)-6-methoxyindazol-1-yl]acetic acid
CID 57675528
Methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate
CID 57675542
2-[6-Methoxy-3-(2-methylpropanoyl)indazol-1-yl]-6-[[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]-(3-methylbutyl)amino]hexanoic acid
CID 90743181
4-[Cyclohexyl-[2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetyl]amino]butyl 2-[6-methoxy-3-(2-methylpropanoyl)indazol-1-yl]acetate
CID 90751218

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate?
The IUPAC name of 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate (CID 159176048) is 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate.
What is the SMILES notation for 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate?
The canonical SMILES for 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate is COC(=O)Cn1nc(C(=O)c2ccccc2)c2ccc(OC)cc21.COc1ccc2c(C(=O)c3ccccc3)n[nH]c2c1.COc1ccc2c(C(=O)c3ccccc3)nn(CC(=O)O)c2c1.
What is the InChIKey of 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate?
The InChIKey is KMHDXRNSIJBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4.C17H14N2O4.C15H12N2O2/c1-23-13-8-9-14-15(10-13)20(11-16(21)24-2)19-17(14)18(22)12-6-4-3-5-7-12;1-23-12-7-8-13-14(9-12)19(10-15(20)21)18-16(13)17(22)11-5-3-2-4-6-11;1-19-11-7-8-12-13(9-11)16-17-14(12)15(18)10-5-3-2-4-6-10/h3-10H,11H2,1-2H3;2-9H,10H2,1H3,(H,20,21);2-9H,1H3,(H,16,17).
What are the key properties of 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate?
2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate has a molecular weight of 886.92 g/mol, XLogP of 7.61, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoyl-6-methoxyindazol-1-yl)acetic acid;(6-methoxy-1H-indazol-3-yl)-phenylmethanone;methyl 2-(3-benzoyl-6-methoxyindazol-1-yl)acetate is sourced from PubChem (CID 159176048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).