3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione

C32H33BrClN3O4Si — CID 58936627

IUPAC3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2[nH]cc(C3=C(c4c(Cl)n([C@H]5C=C[C@@H](O[Si](C)(C)C(C)(C)C)C5)c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C32H33BrClN3O4Si/c1-32(2,3)42(5,6)41-20-9-8-18(14-20)37-25-12-7-17(33)13-22(25)26(29(37)34)28-27(30(38)36-31(28)39)23-16-35-24-11-10-19(40-4)15-21(23)24/h7-13,15-16,18,20,35H,14H2,1-6H3,(H,36,38,39)/t18-,20+/m0/s1
InChIKeyMSPRVWUKJQSCOC-AZUAARDMSA-N
MW667.08 g/mol
LogP8.01
Rot. Bonds6

About 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione

3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 58936627) has the molecular formula C32H33BrClN3O4Si and a molecular weight of 667.08 g/mol. Its IUPAC name is 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID58936627
Molecular FormulaC32H33BrClN3O4Si
Molecular Weight667.08 g/mol
Exact Mass665.11
IUPAC Name3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2[nH]cc(C3=C(c4c(Cl)n([C@H]5C=C[C@@H](O[Si](C)(C)C(C)(C)C)C5)c5ccc(Br)cc45)C(=O)NC3=O)c2c1
InChIInChI=1S/C32H33BrClN3O4Si/c1-32(2,3)42(5,6)41-20-9-8-18(14-20)37-25-12-7-17(33)13-22(25)26(29(37)34)28-27(30(38)36-31(28)39)23-16-35-24-11-10-19(40-4)15-21(23)24/h7-13,15-16,18,20,35H,14H2,1-6H3,(H,36,38,39)/t18-,20+/m0/s1
InChIKeyMSPRVWUKJQSCOC-AZUAARDMSA-N
XLogP8.01
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.08
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 58936627) is 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione is COc1ccc2[nH]cc(C3=C(c4c(Cl)n([C@H]5C=C[C@@H](O[Si](C)(C)C(C)(C)C)C5)c5ccc(Br)cc45)C(=O)NC3=O)c2c1.
What is the InChIKey of 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is MSPRVWUKJQSCOC-AZUAARDMSA-N. The full InChI is InChI=1S/C32H33BrClN3O4Si/c1-32(2,3)42(5,6)41-20-9-8-18(14-20)37-25-12-7-17(33)13-22(25)26(29(37)34)28-27(30(38)36-31(28)39)23-16-35-24-11-10-19(40-4)15-21(23)24/h7-13,15-16,18,20,35H,14H2,1-6H3,(H,36,38,39)/t18-,20+/m0/s1.
What are the key properties of 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 667.08 g/mol, XLogP of 8.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(5-methoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58936627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).