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

C20H18IN3O3 — CID 170336498

IUPAC1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCN1CC(c2ccc3c4c(cccc24)N(C2CCC(=O)N(I)C2=O)C3=O)C1
InChIInChI=1S/C20H18IN3O3/c1-22-9-11(10-22)12-5-6-14-18-13(12)3-2-4-15(18)23(19(14)26)16-7-8-17(25)24(21)20(16)27/h2-6,11,16H,7-10H2,1H3
InChIKeyIUTVKUGKZYEELT-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.70
Rot. Bonds2

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

1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 170336498) has the molecular formula C20H18IN3O3 and a molecular weight of 475.29 g/mol. Its IUPAC name is 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID170336498
Molecular FormulaC20H18IN3O3
Molecular Weight475.29 g/mol
Exact Mass475.04
IUPAC Name1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCN1CC(c2ccc3c4c(cccc24)N(C2CCC(=O)N(I)C2=O)C3=O)C1
InChIInChI=1S/C20H18IN3O3/c1-22-9-11(10-22)12-5-6-14-18-13(12)3-2-4-15(18)23(19(14)26)16-7-8-17(25)24(21)20(16)27/h2-6,11,16H,7-10H2,1H3
InChIKeyIUTVKUGKZYEELT-UHFFFAOYSA-N
XLogP2.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 170336498) is 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CN1CC(c2ccc3c4c(cccc24)N(C2CCC(=O)N(I)C2=O)C3=O)C1.
What is the InChIKey of 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is IUTVKUGKZYEELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3O3/c1-22-9-11(10-22)12-5-6-14-18-13(12)3-2-4-15(18)23(19(14)26)16-7-8-17(25)24(21)20(16)27/h2-6,11,16H,7-10H2,1H3.
What are the key properties of 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 475.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170336498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).