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

C124H127B2BrI2N8O19 — CID 164985212

IUPAC5-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
SMILESBrc1ccc2c(c1)C=NC2.C1=COCCC1.CCOC(=O)c1cccc(-c2ccc3c(c2)C(C2CC2)=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)C(I)=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)C=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)c(C2CC2)nn3C2CCCCO2)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)c(I)nn3C2CCCCO2)c1.CCOC(=O)c1cccc(B(O)O)c1.OB(O)C1CC1
InChIInChI=1S/C24H26N2O3.C21H21IN2O3.C20H19NO2.C17H14INO2.C17H15NO2.C9H11BO4.C8H6BrN.C5H8O.C3H7BO2/c1-2-28-24(27)19-7-5-6-17(14-19)18-11-12-21-20(15-18)23(16-9-10-16)25-26(21)22-8-3-4-13-29-22;1-2-26-21(25)16-7-5-6-14(12-16)15-9-10-18-17(13-15)20(22)23-24(18)19-8-3-4-11-27-19;1-2-23-20(22)16-5-3-4-14(10-16)15-8-9-17-12-21-19(13-6-7-13)18(17)11-15;1-2-21-17(20)13-5-3-4-11(8-13)12-6-7-14-10-19-16(18)15(14)9-12;1-2-20-17(19)14-5-3-4-12(8-14)13-6-7-15-10-18-11-16(15)9-13;1-2-14-9(11)7-4-3-5-8(6-7)10(12)13;9-8-2-1-6-4-10-5-7(6)3-8;1-2-4-6-5-3-1;5-4(6)3-1-2-3/h5-7,11-12,14-16,22H,2-4,8-10,13H2,1H3;5-7,9-10,12-13,19H,2-4,8,11H2,1H3;3-5,8-11,13H,2,6-7,12H2,1H3;3-9H,2,10H2,1H3;3-9,11H,2,10H2,1H3;3-6,12-13H,2H2,1H3;1-3,5H,4H2;2,4H,1,3,5H2;3,5-6H,1-2H2
InChIKeyGBDVGNLVKMBTPW-UHFFFAOYSA-N
MW2388.75 g/mol
LogP25.43
Rot. Bonds23

About 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

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 (PubChem CID 164985212) has the molecular formula C124H127B2BrI2N8O19 and a molecular weight of 2388.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID164985212
Molecular FormulaC124H127B2BrI2N8O19
Molecular Weight2388.75 g/mol
Exact Mass2386.67
IUPAC Name5-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
SMILESBrc1ccc2c(c1)C=NC2.C1=COCCC1.CCOC(=O)c1cccc(-c2ccc3c(c2)C(C2CC2)=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)C(I)=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)C=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)c(C2CC2)nn3C2CCCCO2)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)c(I)nn3C2CCCCO2)c1.CCOC(=O)c1cccc(B(O)O)c1.OB(O)C1CC1
InChIInChI=1S/C24H26N2O3.C21H21IN2O3.C20H19NO2.C17H14INO2.C17H15NO2.C9H11BO4.C8H6BrN.C5H8O.C3H7BO2/c1-2-28-24(27)19-7-5-6-17(14-19)18-11-12-21-20(15-18)23(16-9-10-16)25-26(21)22-8-3-4-13-29-22;1-2-26-21(25)16-7-5-6-14(12-16)15-9-10-18-17(13-15)20(22)23-24(18)19-8-3-4-11-27-19;1-2-23-20(22)16-5-3-4-14(10-16)15-8-9-17-12-21-19(13-6-7-13)18(17)11-15;1-2-21-17(20)13-5-3-4-11(8-13)12-6-7-14-10-19-16(18)15(14)9-12;1-2-20-17(19)14-5-3-4-12(8-14)13-6-7-15-10-18-11-16(15)9-13;1-2-14-9(11)7-4-3-5-8(6-7)10(12)13;9-8-2-1-6-4-10-5-7(6)3-8;1-2-4-6-5-3-1;5-4(6)3-1-2-3/h5-7,11-12,14-16,22H,2-4,8-10,13H2,1H3;5-7,9-10,12-13,19H,2-4,8,11H2,1H3;3-5,8-11,13H,2,6-7,12H2,1H3;3-9H,2,10H2,1H3;3-9,11H,2,10H2,1H3;3-6,12-13H,2H2,1H3;1-3,5H,4H2;2,4H,1,3,5H2;3,5-6H,1-2H2
InChIKeyGBDVGNLVKMBTPW-UHFFFAOYSA-N
XLogP25.43
TPSA351.49 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002388.75
LogP ≤ 525.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)C=NC2.C1=COCCC1.CCOC(=O)c1cccc(-c2ccc3c(c2)C(C2CC2)=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)C(I)=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)C=NC3)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)c(C2CC2)nn3C2CCCCO2)c1.CCOC(=O)c1cccc(-c2ccc3c(c2)c(I)nn3C2CCCCO2)c1.CCOC(=O)c1cccc(B(O)O)c1.OB(O)C1CC1.
What is the InChIKey of 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?
The InChIKey is GBDVGNLVKMBTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.C21H21IN2O3.C20H19NO2.C17H14INO2.C17H15NO2.C9H11BO4.C8H6BrN.C5H8O.C3H7BO2/c1-2-28-24(27)19-7-5-6-17(14-19)18-11-12-21-20(15-18)23(16-9-10-16)25-26(21)22-8-3-4-13-29-22;1-2-26-21(25)16-7-5-6-14(12-16)15-9-10-18-17(13-15)20(22)23-24(18)19-8-3-4-11-27-19;1-2-23-20(22)16-5-3-4-14(10-16)15-8-9-17-12-21-19(13-6-7-13)18(17)11-15;1-2-21-17(20)13-5-3-4-11(8-13)12-6-7-14-10-19-16(18)15(14)9-12;1-2-20-17(19)14-5-3-4-12(8-14)13-6-7-15-10-18-11-16(15)9-13;1-2-14-9(11)7-4-3-5-8(6-7)10(12)13;9-8-2-1-6-4-10-5-7(6)3-8;1-2-4-6-5-3-1;5-4(6)3-1-2-3/h5-7,11-12,14-16,22H,2-4,8-10,13H2,1H3;5-7,9-10,12-13,19H,2-4,8,11H2,1H3;3-5,8-11,13H,2,6-7,12H2,1H3;3-9H,2,10H2,1H3;3-9,11H,2,10H2,1H3;3-6,12-13H,2H2,1H3;1-3,5H,4H2;2,4H,1,3,5H2;3,5-6H,1-2H2.
What are the key properties of 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?
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 has a molecular weight of 2388.75 g/mol, XLogP of 25.43, 23 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164985212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).