3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate

C64H72Br2Cl2N6O8Si2 — CID 158855878

IUPAC3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESC.CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c3ccccc32)C1.CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2cc(CC(N)=O)c3ccccc32)C1.COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12
InChIInChI=1S/C31H31BrClN3O3Si.C21H30N2O2Si.C11H7BrClNO3.CH4/c1-31(2,3)40(4,5)39-19-12-11-18(15-19)36-16-22(20-8-6-7-9-24(20)36)26-27(30(38)35-29(26)37)25-21-14-17(32)10-13-23(21)34-28(25)33;1-21(2,3)26(4,5)25-17-11-10-16(13-17)23-14-15(12-20(22)24)18-8-6-7-9-19(18)23;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38);6-11,14,16-17H,12-13H2,1-5H3,(H2,22,24);2-4,14H,1H3;1H4/t18?,19-;16?,17-;;/m11../s1
InChIKeyJAASXDVHAKHUDU-FDMXRFHVSA-N
MW1340.20 g/mol
LogP16.13
Rot. Bonds12

About 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate

3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 158855878) has the molecular formula C64H72Br2Cl2N6O8Si2 and a molecular weight of 1340.20 g/mol. Its IUPAC name is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
PubChem CID158855878
Molecular FormulaC64H72Br2Cl2N6O8Si2
Molecular Weight1340.20 g/mol
Exact Mass1336.27
IUPAC Name3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
SMILESC.CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c3ccccc32)C1.CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2cc(CC(N)=O)c3ccccc32)C1.COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12
InChIInChI=1S/C31H31BrClN3O3Si.C21H30N2O2Si.C11H7BrClNO3.CH4/c1-31(2,3)40(4,5)39-19-12-11-18(15-19)36-16-22(20-8-6-7-9-24(20)36)26-27(30(38)35-29(26)37)25-21-14-17(32)10-13-23(21)34-28(25)33;1-21(2,3)26(4,5)25-17-11-10-16(13-17)23-14-15(12-20(22)24)18-8-6-7-9-19(18)23;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38);6-11,14,16-17H,12-13H2,1-5H3,(H2,22,24);2-4,14H,1H3;1H4/t18?,19-;16?,17-;;/m11../s1
InChIKeyJAASXDVHAKHUDU-FDMXRFHVSA-N
XLogP16.13
TPSA192.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.20
LogP ≤ 516.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol;methane
CID 157268690
3-(2-chloro-1H-indol-3-yl)-4-(1-cyclohex-2-en-1-ylindol-3-yl)pyrrole-2,5-dione;2-(1-cyclohex-2-en-1-ylindol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 157579073
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158009100
2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158198542
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158347296
2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;3-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]-4-(2,6-dichloro-1H-indol-3-yl)pyrrole-2,5-dione;methane;methyl 2-(2,6-dichloro-1H-indol-3-yl)-2-oxoacetate
CID 158385941
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione;methane;2-(5-methoxy-1H-indol-3-yl)acetamide;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158700534
3-(2-chloro-1H-indol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 158848053
2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]acetamide;3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione;methyl 2-(2-chloro-1H-indol-3-yl)-2-oxoacetate
CID 162079701

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate (CID 158855878) is 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate is C.CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2cc(C3=C(c4c(Cl)[nH]c5ccc(Br)cc45)C(=O)NC3=O)c3ccccc32)C1.CC(C)(C)[Si](C)(C)O[C@@H]1C=CC(n2cc(CC(N)=O)c3ccccc32)C1.COC(=O)C(=O)c1c(Cl)[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is JAASXDVHAKHUDU-FDMXRFHVSA-N. The full InChI is InChI=1S/C31H31BrClN3O3Si.C21H30N2O2Si.C11H7BrClNO3.CH4/c1-31(2,3)40(4,5)39-19-12-11-18(15-19)36-16-22(20-8-6-7-9-24(20)36)26-27(30(38)35-29(26)37)25-21-14-17(32)10-13-23(21)34-28(25)33;1-21(2,3)26(4,5)25-17-11-10-16(13-17)23-14-15(12-20(22)24)18-8-6-7-9-19(18)23;1-17-11(16)9(15)8-6-4-5(12)2-3-7(6)14-10(8)13;/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38);6-11,14,16-17H,12-13H2,1-5H3,(H2,22,24);2-4,14H,1H3;1H4/t18?,19-;16?,17-;;/m11../s1.
What are the key properties of 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate?
3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 1340.20 g/mol, XLogP of 16.13, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloro-1H-indol-3-yl)-4-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]pyrrole-2,5-dione;2-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]indol-3-yl]acetamide;methane;methyl 2-(5-bromo-2-chloro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 158855878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).