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

C31H32ClN3O3Si — CID 11721008

IUPAC3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](n2c(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIInChI=1S/C31H32ClN3O3Si/c1-31(2,3)39(4,5)38-19-15-14-18(16-19)35-24-13-9-7-11-21(24)25(28(35)32)27-26(29(36)34-30(27)37)22-17-33-23-12-8-6-10-20(22)23/h6-15,17-19,33H,16H2,1-5H3,(H,34,36,37)/t18-,19+/m1/s1
InChIKeyKHIGSEJRPOUHSS-MOPGFXCFSA-N
MW558.15 g/mol
LogP7.23
Rot. Bonds5

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

3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 11721008) has the molecular formula C31H32ClN3O3Si and a molecular weight of 558.15 g/mol. Its IUPAC name is 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID11721008
Molecular FormulaC31H32ClN3O3Si
Molecular Weight558.15 g/mol
Exact Mass557.19
IUPAC Name3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](n2c(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIInChI=1S/C31H32ClN3O3Si/c1-31(2,3)39(4,5)38-19-15-14-18(16-19)35-24-13-9-7-11-21(24)25(28(35)32)27-26(29(36)34-30(27)37)22-17-33-23-12-8-6-10-20(22)23/h6-15,17-19,33H,16H2,1-5H3,(H,34,36,37)/t18-,19+/m1/s1
InChIKeyKHIGSEJRPOUHSS-MOPGFXCFSA-N
XLogP7.23
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 11721008) is 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@@H](n2c(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1.
What is the InChIKey of 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is KHIGSEJRPOUHSS-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H32ClN3O3Si/c1-31(2,3)39(4,5)38-19-15-14-18(16-19)35-24-13-9-7-11-21(24)25(28(35)32)27-26(29(36)34-30(27)37)22-17-33-23-12-8-6-10-20(22)23/h6-15,17-19,33H,16H2,1-5H3,(H,34,36,37)/t18-,19+/m1/s1.
What are the key properties of 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 558.15 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-2-chloroindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 11721008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).