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

C31H31BrClN3O3Si — CID 58936555

IUPAC3-[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
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)c3cc(Br)ccc32)C1
InChIInChI=1S/C31H31BrClN3O3Si/c1-31(2,3)40(4,5)39-19-12-11-18(15-19)36-24-13-10-17(32)14-21(24)25(28(36)33)27-26(29(37)35-30(27)38)22-16-34-23-9-7-6-8-20(22)23/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38)/t18-,19+/m0/s1
InChIKeyZXDVXUODJHZZFQ-RBUKOAKNSA-N
MW637.05 g/mol
LogP8.00
Rot. Bonds5

About 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-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 (PubChem CID 58936555) has the molecular formula C31H31BrClN3O3Si and a molecular weight of 637.05 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-(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-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID58936555
Molecular FormulaC31H31BrClN3O3Si
Molecular Weight637.05 g/mol
Exact Mass635.10
IUPAC Name3-[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
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)c3cc(Br)ccc32)C1
InChIInChI=1S/C31H31BrClN3O3Si/c1-31(2,3)40(4,5)39-19-12-11-18(15-19)36-24-13-10-17(32)14-21(24)25(28(36)33)27-26(29(37)35-30(27)38)22-16-34-23-9-7-6-8-20(22)23/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38)/t18-,19+/m0/s1
InChIKeyZXDVXUODJHZZFQ-RBUKOAKNSA-N
XLogP8.00
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 58.00
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-[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?
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-(1H-indol-3-yl)pyrrole-2,5-dione (CID 58936555) is 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.
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-(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-(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)c3cc(Br)ccc32)C1.
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-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is ZXDVXUODJHZZFQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C31H31BrClN3O3Si/c1-31(2,3)40(4,5)39-19-12-11-18(15-19)36-24-13-10-17(32)14-21(24)25(28(36)33)27-26(29(37)35-30(27)38)22-16-34-23-9-7-6-8-20(22)23/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38)/t18-,19+/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-(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-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 637.05 g/mol, XLogP of 8.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58936555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).