1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

C48H52BBrN4O4 — CID 159286802

IUPAC1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCC(C)=CBr.CC(C)=Cc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C3=O)ccc21
InChIInChI=1S/C23H25BN2O3.C21H20N2O.C4H7Br/c1-22(2)23(3,4)29-24(28-22)17-7-6-16-14-26(21(27)19(16)13-17)18-8-9-20-15(12-18)10-11-25(20)5;1-14(2)10-15-4-5-17-13-23(21(24)19(17)11-15)18-6-7-20-16(12-18)8-9-22(20)3;1-4(2)3-5/h6-13H,14H2,1-5H3;4-12H,13H2,1-3H3;3H,1-2H3
InChIKeyKZPOSOUSHWOKER-UHFFFAOYSA-N
MW839.68 g/mol
LogP10.70
Rot. Bonds4

About 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (PubChem CID 159286802) has the molecular formula C48H52BBrN4O4 and a molecular weight of 839.68 g/mol. Its IUPAC name is 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
PubChem CID159286802
Molecular FormulaC48H52BBrN4O4
Molecular Weight839.68 g/mol
Exact Mass838.33
IUPAC Name1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCC(C)=CBr.CC(C)=Cc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C3=O)ccc21
InChIInChI=1S/C23H25BN2O3.C21H20N2O.C4H7Br/c1-22(2)23(3,4)29-24(28-22)17-7-6-16-14-26(21(27)19(16)13-17)18-8-9-20-15(12-18)10-11-25(20)5;1-14(2)10-15-4-5-17-13-23(21(24)19(17)11-15)18-6-7-20-16(12-18)8-9-22(20)3;1-4(2)3-5/h6-13H,14H2,1-5H3;4-12H,13H2,1-3H3;3H,1-2H3
InChIKeyKZPOSOUSHWOKER-UHFFFAOYSA-N
XLogP10.70
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.68
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

1-[1-[[4-[[3-(2-Oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 54586694
1,10,19,28-Tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-3(40),4,6,8,12(39),13,15,17,21(38),22,24,26,30(37),31,33,35-hexadecaene-2,11,20,29-tetrone
CID 15229602
5,5'-(Hexafluoro-2,2-propanediyl)bis[2-(9-ethyl-9H-carbazole-3-yl)isoindoline-1,3-dione]
CID 102290993
2-(9-Ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]isoindole-1,3-dione
CID 130417548
2-(9-Ethylcarbazol-3-yl)-5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;2-(9-ethylcarbazol-3-yl)-5-[2-[2-(9-ethylcarbazol-3-yl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]isoindole-1,3-dione
CID 157175278
(2,3-Dimethylphenyl)-[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]methanone;[3-(1-ethylindol-3-yl)pyrrolidin-1-yl]-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 159249313
N-cyclohexyl-6-[4-[7-(cyclohexylcarbamoyl)-1-methyl-5-oxo-4-phenyl-7H-pyrrolo[3,4-f]indol-6-yl]phenyl]-1-methyl-5-oxo-4-phenyl-7H-pyrrolo[3,4-f]indole-7-carboxamide
CID 11636463
[6-(1-Benzylindol-6-yl)indol-1-yl]-(2-methylphenyl)methanone
CID 56851776
2-(1-methylindol-5-yl)-6-phenyl-3H-isoindol-1-one
CID 42598674
6-butyl-2-(1-methyl-1H-indol-5-yl)isoindolin-1-one
CID 42600402
6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one
CID 42600403
2-(1-methyl-1H-indol-5-yl)-6-(2-methylprop-1-enyl)isoindolin-1-one
CID 59543171

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (CID 159286802) is 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is CC(C)=CBr.CC(C)=Cc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.Cn1ccc2cc(N3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C3=O)ccc21.
What is the InChIKey of 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The InChIKey is KZPOSOUSHWOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN2O3.C21H20N2O.C4H7Br/c1-22(2)23(3,4)29-24(28-22)17-7-6-16-14-26(21(27)19(16)13-17)18-8-9-20-15(12-18)10-11-25(20)5;1-14(2)10-15-4-5-17-13-23(21(24)19(17)11-15)18-6-7-20-16(12-18)8-9-22(20)3;1-4(2)3-5/h6-13H,14H2,1-5H3;4-12H,13H2,1-3H3;3H,1-2H3.
What are the key properties of 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one has a molecular weight of 839.68 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylprop-1-ene;2-(1-methylindol-5-yl)-6-(2-methylprop-1-enyl)-3H-isoindol-1-one;2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159286802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).