3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C23H23N3O2 — CID 74833823

IUPAC3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)=CCn1cc(CC2NC(=O)c3ccccc3NC2=O)c2ccccc21
InChIInChI=1S/C23H23N3O2/c1-15(2)11-12-26-14-16(17-7-4-6-10-21(17)26)13-20-23(28)24-19-9-5-3-8-18(19)22(27)25-20/h3-11,14,20H,12-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRLNXCRSSBIJUAB-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.90
Rot. Bonds4

About 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 74833823) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID74833823
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC(C)=CCn1cc(CC2NC(=O)c3ccccc3NC2=O)c2ccccc21
InChIInChI=1S/C23H23N3O2/c1-15(2)11-12-26-14-16(17-7-4-6-10-21(17)26)13-20-23(28)24-19-9-5-3-8-18(19)22(27)25-20/h3-11,14,20H,12-13H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyRLNXCRSSBIJUAB-UHFFFAOYSA-N
XLogP3.90
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 74833823) is 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CC(C)=CCn1cc(CC2NC(=O)c3ccccc3NC2=O)c2ccccc21.
What is the InChIKey of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is RLNXCRSSBIJUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15(2)11-12-26-14-16(17-7-4-6-10-21(17)26)13-20-23(28)24-19-9-5-3-8-18(19)22(27)25-20/h3-11,14,20H,12-13H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 373.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 74833823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).