5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione

C21H23N3O3 — CID 90719643

IUPAC5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione
SMILESC=CCCC1CC(=O)NC(=O)C(C2NCCc3c2[nH]c2ccccc32)C1=O
InChIInChI=1S/C21H23N3O3/c1-2-3-6-12-11-16(25)24-21(27)17(20(12)26)19-18-14(9-10-22-19)13-7-4-5-8-15(13)23-18/h2,4-5,7-8,12,17,19,22-23H,1,3,6,9-11H2,(H,24,25,27)
InChIKeyUSIUKIOSWOPJBC-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.17
Rot. Bonds4

About 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione

5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione (PubChem CID 90719643) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione.

Molecular Properties

Compound Name5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione
PubChem CID90719643
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione
SMILESC=CCCC1CC(=O)NC(=O)C(C2NCCc3c2[nH]c2ccccc32)C1=O
InChIInChI=1S/C21H23N3O3/c1-2-3-6-12-11-16(25)24-21(27)17(20(12)26)19-18-14(9-10-22-19)13-7-4-5-8-15(13)23-18/h2,4-5,7-8,12,17,19,22-23H,1,3,6,9-11H2,(H,24,25,27)
InChIKeyUSIUKIOSWOPJBC-UHFFFAOYSA-N
XLogP2.17
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione?
The IUPAC name of 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione (CID 90719643) is 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione.
What is the SMILES notation for 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione?
The canonical SMILES for 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione is C=CCCC1CC(=O)NC(=O)C(C2NCCc3c2[nH]c2ccccc32)C1=O.
What is the InChIKey of 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione?
The InChIKey is USIUKIOSWOPJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-3-6-12-11-16(25)24-21(27)17(20(12)26)19-18-14(9-10-22-19)13-7-4-5-8-15(13)23-18/h2,4-5,7-8,12,17,19,22-23H,1,3,6,9-11H2,(H,24,25,27).
What are the key properties of 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione?
5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione has a molecular weight of 365.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)azepane-2,4,7-trione is sourced from PubChem (CID 90719643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).