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

C27H27N5O2 — CID 2402

IUPAC3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN3CCNCC3)c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34)
InChIKeyVKLVUAHQOFDKLR-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.99
Rot. Bonds6

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

3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 2402) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
PubChem CID2402
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN3CCNCC3)c3ccccc23)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34)
InChIKeyVKLVUAHQOFDKLR-UHFFFAOYSA-N
XLogP2.99
TPSA82.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.99
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-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 2402) is 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCN3CCNCC3)c3ccccc23)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
The InChIKey is VKLVUAHQOFDKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34).
What are the key properties of 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 453.55 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-[1-(3-piperazin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 2402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).