2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate

C61H68Br3N7O18 — CID 159265001

IUPAC2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
SMILESCC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(Br)nn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CN=C2Br
InChIInChI=1S/C17H20N2O5.C15H17BrN2O4.C13H12N2O5.C10H8BrNO2.C6H11BrO2/c1-10(20)15-12-7-6-11(16(22)23-5)8-13(12)19(18-15)9-14(21)24-17(2,3)4;1-15(2,3)22-12(19)8-18-11-7-9(14(20)21-4)5-6-10(11)13(16)17-18;1-7(16)12-9-4-3-8(13(19)20-2)5-10(9)15(14-12)6-11(17)18;1-14-10(13)6-2-3-8-7(4-6)5-12-9(8)11;1-6(2,3)9-5(8)4-7/h6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;3-5H,6H2,1-2H3,(H,17,18);2-4H,5H2,1H3;4H2,1-3H3
InChIKeyKWZJANIKNSYTAO-UHFFFAOYSA-N
MW1426.96 g/mol
LogP10.26
Rot. Bonds13

About 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate

2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate (PubChem CID 159265001) has the molecular formula C61H68Br3N7O18 and a molecular weight of 1426.96 g/mol. Its IUPAC name is 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate.

Molecular Properties

Compound Name2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
PubChem CID159265001
Molecular FormulaC61H68Br3N7O18
Molecular Weight1426.96 g/mol
Exact Mass1423.22
IUPAC Name2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
SMILESCC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(Br)nn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CN=C2Br
InChIInChI=1S/C17H20N2O5.C15H17BrN2O4.C13H12N2O5.C10H8BrNO2.C6H11BrO2/c1-10(20)15-12-7-6-11(16(22)23-5)8-13(12)19(18-15)9-14(21)24-17(2,3)4;1-15(2,3)22-12(19)8-18-11-7-9(14(20)21-4)5-6-10(11)13(16)17-18;1-7(16)12-9-4-3-8(13(19)20-2)5-10(9)15(14-12)6-11(17)18;1-14-10(13)6-2-3-8-7(4-6)5-12-9(8)11;1-6(2,3)9-5(8)4-7/h6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;3-5H,6H2,1-2H3,(H,17,18);2-4H,5H2,1H3;4H2,1-3H3
InChIKeyKWZJANIKNSYTAO-UHFFFAOYSA-N
XLogP10.26
TPSA321.36 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.96
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
benzyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate
CID 135318077
tert-butyl 2-(3-amino-6-bromoindazol-1-yl)acetate
CID 155977865
methyl 4-amino-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrimido[4,5-b]indole-7-carboxylate
CID 156876931
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 158799900
tert-butyl 2-[3-acetyl-5-[(Z)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]indazol-1-yl]acetate;ethane;methanol
CID 142496222
2-[3-acetyl-6-[ethoxy(methyl)phosphoryl]indazol-1-yl]acetic acid
CID 142420739
methyl 3-bromo-1-methylindazole-6-carboxylate;methyl pyridine-3-carboxylate
CID 175951142
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
methyl 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetate
CID 118323423
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
The IUPAC name of 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate (CID 159265001) is 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate.
What is the SMILES notation for 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
The canonical SMILES for 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate is CC(C)(C)OC(=O)CBr.COC(=O)c1ccc2c(Br)nn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)O)c2c1.COC(=O)c1ccc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c2c1.COC(=O)c1ccc2c(c1)CN=C2Br.
What is the InChIKey of 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
The InChIKey is KWZJANIKNSYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5.C15H17BrN2O4.C13H12N2O5.C10H8BrNO2.C6H11BrO2/c1-10(20)15-12-7-6-11(16(22)23-5)8-13(12)19(18-15)9-14(21)24-17(2,3)4;1-15(2,3)22-12(19)8-18-11-7-9(14(20)21-4)5-6-10(11)13(16)17-18;1-7(16)12-9-4-3-8(13(19)20-2)5-10(9)15(14-12)6-11(17)18;1-14-10(13)6-2-3-8-7(4-6)5-12-9(8)11;1-6(2,3)9-5(8)4-7/h6-8H,9H2,1-5H3;5-7H,8H2,1-4H3;3-5H,6H2,1-2H3,(H,17,18);2-4H,5H2,1H3;4H2,1-3H3.
What are the key properties of 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate?
2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate has a molecular weight of 1426.96 g/mol, XLogP of 10.26, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-methoxycarbonylindazol-1-yl)acetic acid;tert-butyl 2-bromoacetate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate;methyl 1-bromo-3H-isoindole-5-carboxylate;methyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-6-carboxylate is sourced from PubChem (CID 159265001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).