3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione

C33H31N5O2 — CID 171922313

IUPAC3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C33H31N5O2/c1-2-37-20-26(24-10-3-5-12-28(24)37)30-31(33(40)35-32(30)39)27-21-38(29-13-6-4-11-25(27)29)23-14-17-36(18-15-23)19-22-9-7-8-16-34-22/h3-13,16,20-21,23H,2,14-15,17-19H2,1H3,(H,35,39,40)
InChIKeySOCNQFQZOYCLOZ-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.42
Rot. Bonds6

About 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione

3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 171922313) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
PubChem CID171922313
Molecular FormulaC33H31N5O2
Molecular Weight529.64 g/mol
Exact Mass529.25
IUPAC Name3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
SMILESCCn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C33H31N5O2/c1-2-37-20-26(24-10-3-5-12-28(24)37)30-31(33(40)35-32(30)39)27-21-38(29-13-6-4-11-25(27)29)23-14-17-36(18-15-23)19-22-9-7-8-16-34-22/h3-13,16,20-21,23H,2,14-15,17-19H2,1H3,(H,35,39,40)
InChIKeySOCNQFQZOYCLOZ-UHFFFAOYSA-N
XLogP5.42
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione (CID 171922313) is 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione is CCn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is SOCNQFQZOYCLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-2-37-20-26(24-10-3-5-12-28(24)37)30-31(33(40)35-32(30)39)27-21-38(29-13-6-4-11-25(27)29)23-14-17-36(18-15-23)19-22-9-7-8-16-34-22/h3-13,16,20-21,23H,2,14-15,17-19H2,1H3,(H,35,39,40).
What are the key properties of 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?
3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 529.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 171922313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).