3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione

C20H17N3O2 — CID 167693243

IUPAC3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
SMILESCCC#Cc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O
InChIInChI=1S/C20H17N3O2/c1-2-3-6-13-11-12-21-19-18(13)14-7-4-5-8-15(14)23(19)16-9-10-17(24)22-20(16)25/h4-5,7-8,11-12,16H,2,9-10H2,1H3,(H,22,24,25)
InChIKeyWBGSHQIPDHNMDG-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.93
Rot. Bonds1

About 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione

3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione (PubChem CID 167693243) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
PubChem CID167693243
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
SMILESCCC#Cc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O
InChIInChI=1S/C20H17N3O2/c1-2-3-6-13-11-12-21-19-18(13)14-7-4-5-8-15(14)23(19)16-9-10-17(24)22-20(16)25/h4-5,7-8,11-12,16H,2,9-10H2,1H3,(H,22,24,25)
InChIKeyWBGSHQIPDHNMDG-UHFFFAOYSA-N
XLogP2.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
CID 151743530
9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indole-4-carbaldehyde
CID 146598559
3-pyrido[2,3-b]indol-9-ylpiperidine-2,6-dione
CID 138728131
ethane;3-(5-ethylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
CID 170584325
3-(5-methylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
CID 142616477
ethane;3-(5-methylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione
CID 156795243
3-[3-(2-methylbutan-2-yl)pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
CID 166800756
3-[5-[3-[2-(2-phenylmethoxyethoxy)ethoxy]prop-1-ynyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione;3-[5-[3-(2-propoxyethoxy)propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
CID 167674228
3-[2-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-7-yl]carbazol-9-yl]piperidine-2,6-dione
CID 153390253
3-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)piperidine-2,6-dione
CID 153310470
tert-butyl 2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599231
tert-butyl N-[2-[2-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]prop-2-ynoxy]ethoxy]ethyl]carbamate
CID 138727458

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione (CID 167693243) is 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione is CCC#Cc1ccnc2c1c1ccccc1n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione?
The InChIKey is WBGSHQIPDHNMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-2-3-6-13-11-12-21-19-18(13)14-7-4-5-8-15(14)23(19)16-9-10-17(24)22-20(16)25/h4-5,7-8,11-12,16H,2,9-10H2,1H3,(H,22,24,25).
What are the key properties of 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione?
3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione has a molecular weight of 331.38 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-1-ynylpyrido[2,3-b]indol-9-yl)piperidine-2,6-dione is sourced from PubChem (CID 167693243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).