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

C30H32N4O5 — CID 22409242

IUPAC3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn2CC(O)CN2CCCCC2)c1OC
InChIInChI=1S/C30H32N4O5/c1-38-24-11-10-23-25(28(24)39-2)21(17-34(23)16-18(35)15-33-12-6-3-7-13-33)27-26(29(36)32-30(27)37)20-14-31-22-9-5-4-8-19(20)22/h4-5,8-11,14,17-18,31,35H,3,6-7,12-13,15-16H2,1-2H3,(H,32,36,37)
InChIKeyIVFLGDLGDMATLU-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.55
Rot. Bonds8

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

3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409242) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409242
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Name3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn2CC(O)CN2CCCCC2)c1OC
InChIInChI=1S/C30H32N4O5/c1-38-24-11-10-23-25(28(24)39-2)21(17-34(23)16-18(35)15-33-12-6-3-7-13-33)27-26(29(36)32-30(27)37)20-14-31-22-9-5-4-8-19(20)22/h4-5,8-11,14,17-18,31,35H,3,6-7,12-13,15-16H2,1-2H3,(H,32,36,37)
InChIKeyIVFLGDLGDMATLU-UHFFFAOYSA-N
XLogP3.55
TPSA108.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409242) is 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is COc1ccc2c(c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn2CC(O)CN2CCCCC2)c1OC.
What is the InChIKey of 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is IVFLGDLGDMATLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-38-24-11-10-23-25(28(24)39-2)21(17-34(23)16-18(35)15-33-12-6-3-7-13-33)27-26(29(36)32-30(27)37)20-14-31-22-9-5-4-8-19(20)22/h4-5,8-11,14,17-18,31,35H,3,6-7,12-13,15-16H2,1-2H3,(H,32,36,37).
What are the key properties of 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 528.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-4,5-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).