3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C27H25N3O3 — CID 163258328

IUPAC3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(C4CCN(Cc5ccccc5)C4)c4cccc2c34)C(=O)N1
InChIInChI=1S/C27H25N3O3/c31-24-12-11-23(26(32)28-24)30-22-8-4-7-20-19(9-10-21(25(20)22)27(30)33)18-13-14-29(16-18)15-17-5-2-1-3-6-17/h1-10,18,23H,11-16H2,(H,28,31,32)
InChIKeyIUPCLXMXUJWKCK-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.59
Rot. Bonds4

About 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 163258328) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID163258328
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(C4CCN(Cc5ccccc5)C4)c4cccc2c34)C(=O)N1
InChIInChI=1S/C27H25N3O3/c31-24-12-11-23(26(32)28-24)30-22-8-4-7-20-19(9-10-21(25(20)22)27(30)33)18-13-14-29(16-18)15-17-5-2-1-3-6-17/h1-10,18,23H,11-16H2,(H,28,31,32)
InChIKeyIUPCLXMXUJWKCK-UHFFFAOYSA-N
XLogP3.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(1-benzylpyrrolidin-3-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
CID 163258242
3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione
CID 170341554
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
3-[5-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 177017730
3-[7-(1-benzyl-4-ethenylpiperidin-4-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
CID 167008549
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
3-[5-[methyl(2,2,2-trifluoroethyl)amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258558
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445
(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 163258328) is 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3ccc(C4CCN(Cc5ccccc5)C4)c4cccc2c34)C(=O)N1.
What is the InChIKey of 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is IUPCLXMXUJWKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-24-12-11-23(26(32)28-24)30-22-8-4-7-20-19(9-10-21(25(20)22)27(30)33)18-13-14-29(16-18)15-17-5-2-1-3-6-17/h1-10,18,23H,11-16H2,(H,28,31,32).
What are the key properties of 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 439.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 163258328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).