1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione

C36H42N4O4 — CID 54586692

IUPAC1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCC1)c1cn(CCCCCCn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C36H42N4O4/c41-33(35(43)37-19-11-3-12-20-37)29-25-39(31-17-7-5-15-27(29)31)23-9-1-2-10-24-40-26-30(28-16-6-8-18-32(28)40)34(42)36(44)38-21-13-4-14-22-38/h5-8,15-18,25-26H,1-4,9-14,19-24H2
InChIKeyXRRJGCHSMJPWBG-UHFFFAOYSA-N
MW594.76 g/mol
LogP6.25
Rot. Bonds11

About 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione

1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione (PubChem CID 54586692) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
PubChem CID54586692
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Name1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCCCC1)c1cn(CCCCCCn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)c2ccccc12
InChIInChI=1S/C36H42N4O4/c41-33(35(43)37-19-11-3-12-20-37)29-25-39(31-17-7-5-15-27(29)31)23-9-1-2-10-24-40-26-30(28-16-6-8-18-32(28)40)34(42)36(44)38-21-13-4-14-22-38/h5-8,15-18,25-26H,1-4,9-14,19-24H2
InChIKeyXRRJGCHSMJPWBG-UHFFFAOYSA-N
XLogP6.25
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione (CID 54586692) is 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCCCC1)c1cn(CCCCCCn2cc(C(=O)C(=O)N3CCCCC3)c3ccccc32)c2ccccc12.
What is the InChIKey of 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The InChIKey is XRRJGCHSMJPWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c41-33(35(43)37-19-11-3-12-20-37)29-25-39(31-17-7-5-15-27(29)31)23-9-1-2-10-24-40-26-30(28-16-6-8-18-32(28)40)34(42)36(44)38-21-13-4-14-22-38/h5-8,15-18,25-26H,1-4,9-14,19-24H2.
What are the key properties of 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione has a molecular weight of 594.76 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]hexyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione is sourced from PubChem (CID 54586692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).