methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate

C61H70Br3N9O12 — CID 160848952

IUPACmethyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C=NC2.COC(=O)c1cc(Br)c2c(cnn2CCN2CCOCC2)c1.COC(=O)c1cc(C)c(N)c(Br)c1.COC(=O)c1cc(C2CC2)c2c(cnn2CCN2CCOCC2)c1.COC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C18H23N3O3.C15H18BrN3O3.C10H8BrNO2.C9H10BrNO2.C9H11NO2/c1-23-18(22)14-10-15-12-19-21(5-4-20-6-8-24-9-7-20)17(15)16(11-14)13-2-3-13;1-21-15(20)11-8-12-10-17-19(14(12)13(16)9-11)3-2-18-4-6-22-7-5-18;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-5-3-6(9(12)13-2)4-7(10)8(5)11;1-6-5-7(9(11)12-2)3-4-8(6)10/h10-13H,2-9H2,1H3;8-10H,2-7H2,1H3;2-4H,5H2,1H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3
InChIKeySIZXNHODGBGJTJ-UHFFFAOYSA-N
MW1360.99 g/mol
LogP9.61
Rot. Bonds12

About methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate

methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate (PubChem CID 160848952) has the molecular formula C61H70Br3N9O12 and a molecular weight of 1360.99 g/mol. Its IUPAC name is methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate
PubChem CID160848952
Molecular FormulaC61H70Br3N9O12
Molecular Weight1360.99 g/mol
Exact Mass1357.27
IUPAC Namemethyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C=NC2.COC(=O)c1cc(Br)c2c(cnn2CCN2CCOCC2)c1.COC(=O)c1cc(C)c(N)c(Br)c1.COC(=O)c1cc(C2CC2)c2c(cnn2CCN2CCOCC2)c1.COC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C18H23N3O3.C15H18BrN3O3.C10H8BrNO2.C9H10BrNO2.C9H11NO2/c1-23-18(22)14-10-15-12-19-21(5-4-20-6-8-24-9-7-20)17(15)16(11-14)13-2-3-13;1-21-15(20)11-8-12-10-17-19(14(12)13(16)9-11)3-2-18-4-6-22-7-5-18;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-5-3-6(9(12)13-2)4-7(10)8(5)11;1-6-5-7(9(11)12-2)3-4-8(6)10/h10-13H,2-9H2,1H3;8-10H,2-7H2,1H3;2-4H,5H2,1H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3
InChIKeySIZXNHODGBGJTJ-UHFFFAOYSA-N
XLogP9.61
TPSA256.48 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.99
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate (CID 160848952) is methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)C=NC2.COC(=O)c1cc(Br)c2c(cnn2CCN2CCOCC2)c1.COC(=O)c1cc(C)c(N)c(Br)c1.COC(=O)c1cc(C2CC2)c2c(cnn2CCN2CCOCC2)c1.COC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate?
The InChIKey is SIZXNHODGBGJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C15H18BrN3O3.C10H8BrNO2.C9H10BrNO2.C9H11NO2/c1-23-18(22)14-10-15-12-19-21(5-4-20-6-8-24-9-7-20)17(15)16(11-14)13-2-3-13;1-21-15(20)11-8-12-10-17-19(14(12)13(16)9-11)3-2-18-4-6-22-7-5-18;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-5-3-6(9(12)13-2)4-7(10)8(5)11;1-6-5-7(9(11)12-2)3-4-8(6)10/h10-13H,2-9H2,1H3;8-10H,2-7H2,1H3;2-4H,5H2,1H3;3-4H,11H2,1-2H3;3-5H,10H2,1-2H3.
What are the key properties of methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate?
methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate has a molecular weight of 1360.99 g/mol, XLogP of 9.61, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-bromo-5-methylbenzoate;methyl 4-amino-3-methylbenzoate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate is sourced from PubChem (CID 160848952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).