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

C46H38N6O6 — CID 70210567

IUPAC3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cc3ccccc3[nH]2)=C1c1cc2ccccc2[nH]1.O=C1NC(=O)C(c2cn(CCCO)c3ccccc23)=C1c1cn(CCCO)c2ccccc12
InChIInChI=1S/C26H25N3O4.C20H13N3O2/c30-13-5-11-28-15-19(17-7-1-3-9-21(17)28)23-24(26(33)27-25(23)32)20-16-29(12-6-14-31)22-10-4-2-8-18(20)22;24-19-17(15-9-11-5-1-3-7-13(11)21-15)18(20(25)23-19)16-10-12-6-2-4-8-14(12)22-16/h1-4,7-10,15-16,30-31H,5-6,11-14H2,(H,27,32,33);1-10,21-22H,(H,23,24,25)
InChIKeyYFEMUENFKMMWDC-UHFFFAOYSA-N
MW770.85 g/mol
LogP6.14
Rot. Bonds10

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

3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione (PubChem CID 70210567) has the molecular formula C46H38N6O6 and a molecular weight of 770.85 g/mol. Its IUPAC name is 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione
PubChem CID70210567
Molecular FormulaC46H38N6O6
Molecular Weight770.85 g/mol
Exact Mass770.29
IUPAC Name3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cc3ccccc3[nH]2)=C1c1cc2ccccc2[nH]1.O=C1NC(=O)C(c2cn(CCCO)c3ccccc23)=C1c1cn(CCCO)c2ccccc12
InChIInChI=1S/C26H25N3O4.C20H13N3O2/c30-13-5-11-28-15-19(17-7-1-3-9-21(17)28)23-24(26(33)27-25(23)32)20-16-29(12-6-14-31)22-10-4-2-8-18(20)22;24-19-17(15-9-11-5-1-3-7-13(11)21-15)18(20(25)23-19)16-10-12-6-2-4-8-14(12)22-16/h1-4,7-10,15-16,30-31H,5-6,11-14H2,(H,27,32,33);1-10,21-22H,(H,23,24,25)
InChIKeyYFEMUENFKMMWDC-UHFFFAOYSA-N
XLogP6.14
TPSA174.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 56.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione (CID 70210567) is 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cc3ccccc3[nH]2)=C1c1cc2ccccc2[nH]1.O=C1NC(=O)C(c2cn(CCCO)c3ccccc23)=C1c1cn(CCCO)c2ccccc12.
What is the InChIKey of 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione?
The InChIKey is YFEMUENFKMMWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4.C20H13N3O2/c30-13-5-11-28-15-19(17-7-1-3-9-21(17)28)23-24(26(33)27-25(23)32)20-16-29(12-6-14-31)22-10-4-2-8-18(20)22;24-19-17(15-9-11-5-1-3-7-13(11)21-15)18(20(25)23-19)16-10-12-6-2-4-8-14(12)22-16/h1-4,7-10,15-16,30-31H,5-6,11-14H2,(H,27,32,33);1-10,21-22H,(H,23,24,25).
What are the key properties of 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione?
3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione has a molecular weight of 770.85 g/mol, XLogP of 6.14, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[1-(3-hydroxypropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 70210567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).