3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione

C28H28N4O3S — CID 22410424

IUPAC3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESCSc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN1CCOCC1
InChIInChI=1S/C28H28N4O3S/c1-36-18-7-8-24-20(15-18)22(17-32(24)10-4-9-31-11-13-35-14-12-31)26-25(27(33)30-28(26)34)21-16-29-23-6-3-2-5-19(21)23/h2-3,5-8,15-17,29H,4,9-14H2,1H3,(H,30,33,34)
InChIKeyOKNYOMTZWWWFHL-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.13
Rot. Bonds7

About 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 22410424) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID22410424
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESCSc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN1CCOCC1
InChIInChI=1S/C28H28N4O3S/c1-36-18-7-8-24-20(15-18)22(17-32(24)10-4-9-31-11-13-35-14-12-31)26-25(27(33)30-28(26)34)21-16-29-23-6-3-2-5-19(21)23/h2-3,5-8,15-17,29H,4,9-14H2,1H3,(H,30,33,34)
InChIKeyOKNYOMTZWWWFHL-UHFFFAOYSA-N
XLogP4.13
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409210
3-(1H-indol-3-yl)-4-[5-methoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 15106759
3-[6-fluoro-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410486
N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)indol-7-yl]acetamide
CID 22410598
3-(1H-indol-3-yl)-4-[1-(3-morpholin-4-ylpropyl)-4-phenylmethoxyindol-3-yl]pyrrole-2,5-dione
CID 22410665
N-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1-(3-piperidin-1-ylpropyl)indol-6-yl]acetamide
CID 22410654
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[1-(2-aminoethyl)-5-hydroxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410386
3-[2-iodo-5-methylsulfanyl-1-(3-piperidin-1-ylpropyl)indol-3-yl]-4-(5-methylsulfanyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 67768938
3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 22409575
3-(1H-indol-3-yl)-4-[5-methoxy-1-[3-(methylamino)propyl]indol-3-yl]pyrrole-2,5-dione
CID 22410625
3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410190

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 22410424) is 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione is CSc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN1CCOCC1.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is OKNYOMTZWWWFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-36-18-7-8-24-20(15-18)22(17-32(24)10-4-9-31-11-13-35-14-12-31)26-25(27(33)30-28(26)34)21-16-29-23-6-3-2-5-19(21)23/h2-3,5-8,15-17,29H,4,9-14H2,1H3,(H,30,33,34).
What are the key properties of 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 500.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[5-methylsulfanyl-1-(3-morpholin-4-ylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22410424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).