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

C31H31BrClN3O3Si — CID 58936639

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
SMILESCC(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
InChIInChI=1S/C31H31BrClN3O3Si/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/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38)/t18?,19-/m1/s1
InChIKeyZNHZSXRGSNNAHU-MUMRKEEXSA-N
MW637.05 g/mol
LogP8.00
Rot. Bonds5

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

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 (PubChem CID 58936639) has the molecular formula C31H31BrClN3O3Si and a molecular weight of 637.05 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.

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
PubChem CID58936639
Molecular FormulaC31H31BrClN3O3Si
Molecular Weight637.05 g/mol
Exact Mass635.10
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
SMILESCC(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
InChIInChI=1S/C31H31BrClN3O3Si/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/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38)/t18?,19-/m1/s1
InChIKeyZNHZSXRGSNNAHU-MUMRKEEXSA-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-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?
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 (CID 58936639) 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.
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?
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 is 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.
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?
The InChIKey is ZNHZSXRGSNNAHU-MUMRKEEXSA-N. The full InChI is InChI=1S/C31H31BrClN3O3Si/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/h6-14,16,18-19,34H,15H2,1-5H3,(H,35,37,38)/t18?,19-/m1/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?
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 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-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 is sourced from PubChem (CID 58936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).