1-amino-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

C32H34BrClN4O4Si — CID 142254174

IUPAC1-amino-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
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)N(N)C3=O)c2c1
InChIInChI=1S/C32H34BrClN4O4Si/c1-32(2,3)43(5,6)42-20-9-8-18(14-20)37-25-12-7-17(33)13-22(25)26(29(37)34)28-27(30(39)38(35)31(28)40)23-16-36-24-11-10-19(41-4)15-21(23)24/h7-13,15-16,18,20,36H,14,35H2,1-6H3/t18-,20+/m0/s1
InChIKeySPKHDZOVUDWUAB-AZUAARDMSA-N
MW682.09 g/mol
LogP7.59
Rot. Bonds6

About 1-amino-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

1-amino-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 142254174) has the molecular formula C32H34BrClN4O4Si and a molecular weight of 682.09 g/mol. Its IUPAC name is 1-amino-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 Name1-amino-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 CID142254174
Molecular FormulaC32H34BrClN4O4Si
Molecular Weight682.09 g/mol
Exact Mass680.12
IUPAC Name1-amino-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
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)N(N)C3=O)c2c1
InChIInChI=1S/C32H34BrClN4O4Si/c1-32(2,3)43(5,6)42-20-9-8-18(14-20)37-25-12-7-17(33)13-22(25)26(29(37)34)28-27(30(39)38(35)31(28)40)23-16-36-24-11-10-19(41-4)15-21(23)24/h7-13,15-16,18,20,36H,14,35H2,1-6H3/t18-,20+/m0/s1
InChIKeySPKHDZOVUDWUAB-AZUAARDMSA-N
XLogP7.59
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.09
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 1-amino-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 1-amino-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 142254174) is 1-amino-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 1-amino-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 1-amino-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)N(N)C3=O)c2c1.
What is the InChIKey of 1-amino-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 SPKHDZOVUDWUAB-AZUAARDMSA-N. The full InChI is InChI=1S/C32H34BrClN4O4Si/c1-32(2,3)43(5,6)42-20-9-8-18(14-20)37-25-12-7-17(33)13-22(25)26(29(37)34)28-27(30(39)38(35)31(28)40)23-16-36-24-11-10-19(41-4)15-21(23)24/h7-13,15-16,18,20,36H,14,35H2,1-6H3/t18-,20+/m0/s1.
What are the key properties of 1-amino-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?
1-amino-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 682.09 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-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 142254174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).