2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile

C21H18N4O — CID 145058454

IUPAC2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile
SMILESC=C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(C#N)cc4n3C)c2N1
InChIInChI=1S/C21H18N4O/c1-3-15-11-20(26)24-17-6-4-5-16(21(17)23-15)19-10-14-8-7-13(12-22)9-18(14)25(19)2/h3-10,15,23H,1,11H2,2H3,(H,24,26)/t15-/m1/s1
InChIKeyQVLFSZZBNBDPSE-OAHLLOKOSA-N
MW342.40 g/mol
LogP4.03
Rot. Bonds2

About 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile

2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile (PubChem CID 145058454) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile.

Molecular Properties

Compound Name2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile
PubChem CID145058454
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile
SMILESC=C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(C#N)cc4n3C)c2N1
InChIInChI=1S/C21H18N4O/c1-3-15-11-20(26)24-17-6-4-5-16(21(17)23-15)19-10-14-8-7-13(12-22)9-18(14)25(19)2/h3-10,15,23H,1,11H2,2H3,(H,24,26)/t15-/m1/s1
InChIKeyQVLFSZZBNBDPSE-OAHLLOKOSA-N
XLogP4.03
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile?
The IUPAC name of 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile (CID 145058454) is 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile.
What is the SMILES notation for 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile?
The canonical SMILES for 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile is C=C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(C#N)cc4n3C)c2N1.
What is the InChIKey of 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile?
The InChIKey is QVLFSZZBNBDPSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18N4O/c1-3-15-11-20(26)24-17-6-4-5-16(21(17)23-15)19-10-14-8-7-13(12-22)9-18(14)25(19)2/h3-10,15,23H,1,11H2,2H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile?
2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-ethenyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]-1-methylindole-6-carbonitrile is sourced from PubChem (CID 145058454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).