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

C64H70Br3N9O12 — CID 159597996

IUPACmethane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate
SMILESC.COC(=O)c1cc(Br)c2c(c1)C=NC2.COC(=O)c1ccc2c(c1)C(Br)=NC2.COC(=O)c1ccc2c(c1)C=NC2.COC(=O)c1ccc2c(c1)c(Br)nn2CCN1CCOCC1.COC(=O)c1ccc2c(c1)c(C1CC1)nn2CCN1CCOCC1
InChIInChI=1S/C18H23N3O3.C15H18BrN3O3.2C10H8BrNO2.C10H9NO2.CH4/c1-23-18(22)14-4-5-16-15(12-14)17(13-2-3-13)19-21(16)7-6-20-8-10-24-11-9-20;1-21-15(20)11-2-3-13-12(10-11)14(16)17-19(13)5-4-18-6-8-22-9-7-18;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-14-10(13)6-2-3-7-5-12-9(11)8(7)4-6;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;/h4-5,12-13H,2-3,6-11H2,1H3;2-3,10H,4-9H2,1H3;2*2-4H,5H2,1H3;2-4,6H,5H2,1H3;1H4
InChIKeyMLCGOEXWSSEJRA-UHFFFAOYSA-N
MW1397.03 g/mol
LogP10.29
Rot. Bonds12

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

methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate (PubChem CID 159597996) has the molecular formula C64H70Br3N9O12 and a molecular weight of 1397.03 g/mol. Its IUPAC name is methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate
PubChem CID159597996
Molecular FormulaC64H70Br3N9O12
Molecular Weight1397.03 g/mol
Exact Mass1393.27
IUPAC Namemethane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate
SMILESC.COC(=O)c1cc(Br)c2c(c1)C=NC2.COC(=O)c1ccc2c(c1)C(Br)=NC2.COC(=O)c1ccc2c(c1)C=NC2.COC(=O)c1ccc2c(c1)c(Br)nn2CCN1CCOCC1.COC(=O)c1ccc2c(c1)c(C1CC1)nn2CCN1CCOCC1
InChIInChI=1S/C18H23N3O3.C15H18BrN3O3.2C10H8BrNO2.C10H9NO2.CH4/c1-23-18(22)14-4-5-16-15(12-14)17(13-2-3-13)19-21(16)7-6-20-8-10-24-11-9-20;1-21-15(20)11-2-3-13-12(10-11)14(16)17-19(13)5-4-18-6-8-22-9-7-18;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-14-10(13)6-2-3-7-5-12-9(11)8(7)4-6;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;/h4-5,12-13H,2-3,6-11H2,1H3;2-3,10H,4-9H2,1H3;2*2-4H,5H2,1H3;2-4,6H,5H2,1H3;1H4
InChIKeyMLCGOEXWSSEJRA-UHFFFAOYSA-N
XLogP10.29
TPSA229.16 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.03
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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

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Related Compounds

Sodium;3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylic acid;methanol;methyl 3-bromo-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indazole-5-carboxylate;hydroxide
CID 157321496
ethyl 2-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylate;methyl 2-bromo-1H-indene-5-carboxylate;methyl 2-bromo-1-(2-morpholin-4-ylethyl)indole-5-carboxylate;methyl 2-oxo-1,3-dihydroindene-5-carboxylate
CID 158312606
3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid;methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate
CID 159293611
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
7-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid;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 161467565
3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylic acid;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate
CID 161606284
5-bromo-1H-isoindole;cyclopropylboronic acid;3,4-dihydro-2H-pyran;(3-ethoxycarbonylphenyl)boronic acid;ethyl 3-(3-cyclopropyl-1H-isoindol-5-yl)benzoate;ethyl 3-[3-cyclopropyl-1-(oxan-2-yl)indazol-5-yl]benzoate;ethyl 3-(3-iodo-1H-isoindol-5-yl)benzoate;ethyl 3-[3-iodo-1-(oxan-2-yl)indazol-5-yl]benzoate;ethyl 3-(1H-isoindol-5-yl)benzoate
CID 164985212

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate?
The IUPAC name of methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate (CID 159597996) is methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate.
What is the SMILES notation for methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate?
The canonical SMILES for methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate is C.COC(=O)c1cc(Br)c2c(c1)C=NC2.COC(=O)c1ccc2c(c1)C(Br)=NC2.COC(=O)c1ccc2c(c1)C=NC2.COC(=O)c1ccc2c(c1)c(Br)nn2CCN1CCOCC1.COC(=O)c1ccc2c(c1)c(C1CC1)nn2CCN1CCOCC1.
What is the InChIKey of methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate?
The InChIKey is MLCGOEXWSSEJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C15H18BrN3O3.2C10H8BrNO2.C10H9NO2.CH4/c1-23-18(22)14-4-5-16-15(12-14)17(13-2-3-13)19-21(16)7-6-20-8-10-24-11-9-20;1-21-15(20)11-2-3-13-12(10-11)14(16)17-19(13)5-4-18-6-8-22-9-7-18;1-14-10(13)6-2-7-4-12-5-8(7)9(11)3-6;1-14-10(13)6-2-3-7-5-12-9(11)8(7)4-6;1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;/h4-5,12-13H,2-3,6-11H2,1H3;2-3,10H,4-9H2,1H3;2*2-4H,5H2,1H3;2-4,6H,5H2,1H3;1H4.
What are the key properties of methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate?
methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate has a molecular weight of 1397.03 g/mol, XLogP of 10.29, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-bromo-1H-isoindole-5-carboxylate;methyl 7-bromo-1H-isoindole-5-carboxylate;methyl 3-bromo-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 3-cyclopropyl-1-(2-morpholin-4-ylethyl)indazole-5-carboxylate;methyl 1H-isoindole-5-carboxylate is sourced from PubChem (CID 159597996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).