3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C24H21N3O3S — CID 22409210

IUPAC3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCSc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCO
InChIInChI=1S/C24H21N3O3S/c1-31-14-7-8-20-16(11-14)18(13-27(20)9-4-10-28)22-21(23(29)26-24(22)30)17-12-25-19-6-3-2-5-15(17)19/h2-3,5-8,11-13,25,28H,4,9-10H2,1H3,(H,26,29,30)
InChIKeyPHYHDKKPDDNIHI-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.79
Rot. Bonds6

About 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409210) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409210
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCSc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCO
InChIInChI=1S/C24H21N3O3S/c1-31-14-7-8-20-16(11-14)18(13-27(20)9-4-10-28)22-21(23(29)26-24(22)30)17-12-25-19-6-3-2-5-15(17)19/h2-3,5-8,11-13,25,28H,4,9-10H2,1H3,(H,26,29,30)
InChIKeyPHYHDKKPDDNIHI-UHFFFAOYSA-N
XLogP3.79
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409210) is 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CSc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCO.
What is the InChIKey of 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is PHYHDKKPDDNIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-31-14-7-8-20-16(11-14)18(13-27(20)9-4-10-28)22-21(23(29)26-24(22)30)17-12-25-19-6-3-2-5-15(17)19/h2-3,5-8,11-13,25,28H,4,9-10H2,1H3,(H,26,29,30).
What are the key properties of 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 431.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)-5-methylsulfanylindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).