3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione

C29H28N4O4 — CID 22410061

IUPAC3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3c4c(ccc23)OCO4)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N4O4/c34-28-24(20-15-30-22-8-3-2-7-18(20)22)25(29(35)31-28)21-16-33(14-6-13-32-11-4-1-5-12-32)26-19(21)9-10-23-27(26)37-17-36-23/h2-3,7-10,15-16,30H,1,4-6,11-14,17H2,(H,31,34,35)
InChIKeyGYQJWZDBXLEVKG-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.29
Rot. Bonds6

About 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione (PubChem CID 22410061) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione
PubChem CID22410061
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3c4c(ccc23)OCO4)=C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H28N4O4/c34-28-24(20-15-30-22-8-3-2-7-18(20)22)25(29(35)31-28)21-16-33(14-6-13-32-11-4-1-5-12-32)26-19(21)9-10-23-27(26)37-17-36-23/h2-3,7-10,15-16,30H,1,4-6,11-14,17H2,(H,31,34,35)
InChIKeyGYQJWZDBXLEVKG-UHFFFAOYSA-N
XLogP4.29
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
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-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione (CID 22410061) is 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3c4c(ccc23)OCO4)=C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione?
The InChIKey is GYQJWZDBXLEVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-28-24(20-15-30-22-8-3-2-7-18(20)22)25(29(35)31-28)21-16-33(14-6-13-32-11-4-1-5-12-32)26-19(21)9-10-23-27(26)37-17-36-23/h2-3,7-10,15-16,30H,1,4-6,11-14,17H2,(H,31,34,35).
What are the key properties of 3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione has a molecular weight of 496.57 g/mol, XLogP of 4.29, 6 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-[8-(3-piperidin-1-ylpropyl)-[1,3]dioxolo[4,5-g]indol-6-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22410061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).