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

C32H34ClN3O4Si — CID 58936675

IUPAC3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(c3c(Cl)[nH]c4ccccc34)C(=O)NC1=O)cn2C1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H34ClN3O4Si/c1-32(2,3)41(5,6)40-20-12-11-18(15-20)36-17-23(22-16-19(39-4)13-14-25(22)36)27-28(31(38)35-30(27)37)26-21-9-7-8-10-24(21)34-29(26)33/h7-14,16-18,20,34H,15H2,1-6H3,(H,35,37,38)/t18?,20-/m1/s1
InChIKeyHULRNPYVSSPVQO-ROPPNANJSA-N
MW588.18 g/mol
LogP7.24
Rot. Bonds6

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

3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 58936675) has the molecular formula C32H34ClN3O4Si and a molecular weight of 588.18 g/mol. Its IUPAC name is 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID58936675
Molecular FormulaC32H34ClN3O4Si
Molecular Weight588.18 g/mol
Exact Mass587.20
IUPAC Name3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(c3c(Cl)[nH]c4ccccc34)C(=O)NC1=O)cn2C1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C32H34ClN3O4Si/c1-32(2,3)41(5,6)40-20-12-11-18(15-20)36-17-23(22-16-19(39-4)13-14-25(22)36)27-28(31(38)35-30(27)37)26-21-9-7-8-10-24(21)34-29(26)33/h7-14,16-18,20,34H,15H2,1-6H3,(H,35,37,38)/t18?,20-/m1/s1
InChIKeyHULRNPYVSSPVQO-ROPPNANJSA-N
XLogP7.24
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 57.24
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-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione (CID 58936675) is 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione is COc1ccc2c(c1)c(C1=C(c3c(Cl)[nH]c4ccccc34)C(=O)NC1=O)cn2C1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is HULRNPYVSSPVQO-ROPPNANJSA-N. The full InChI is InChI=1S/C32H34ClN3O4Si/c1-32(2,3)41(5,6)40-20-12-11-18(15-20)36-17-23(22-16-19(39-4)13-14-25(22)36)27-28(31(38)35-30(27)37)26-21-9-7-8-10-24(21)34-29(26)33/h7-14,16-18,20,34H,15H2,1-6H3,(H,35,37,38)/t18?,20-/m1/s1.
What are the key properties of 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 588.18 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-5-methoxyindol-3-yl]-4-(2-chloro-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58936675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).