[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone

C18H23N3O — CID 137343850

IUPAC[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
SMILESC/C=C/CN1CCCN(C(=O)c2cccc3cc[nH]c23)CC1
InChIInChI=1S/C18H23N3O/c1-2-3-10-20-11-5-12-21(14-13-20)18(22)16-7-4-6-15-8-9-19-17(15)16/h2-4,6-9,19H,5,10-14H2,1H3/b3-2+
InChIKeyZDVRANLEJBZHER-NSCUHMNNSA-N
MW297.40 g/mol
LogP2.89
Rot. Bonds3

About [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone

[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone (PubChem CID 137343850) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone.

Molecular Properties

Compound Name[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
PubChem CID137343850
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
SMILESC/C=C/CN1CCCN(C(=O)c2cccc3cc[nH]c23)CC1
InChIInChI=1S/C18H23N3O/c1-2-3-10-20-11-5-12-21(14-13-20)18(22)16-7-4-6-15-8-9-19-17(15)16/h2-4,6-9,19H,5,10-14H2,1H3/b3-2+
InChIKeyZDVRANLEJBZHER-NSCUHMNNSA-N
XLogP2.89
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-butyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone
CID 134699256
1-(1H-indole-7-carbonyl)piperidin-4-one
CID 112531297
1H-indol-7-yl-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 126795994
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(1H-indol-7-yl)methanone
CID 96559171
(3,4-dihydroxypyrrolidin-1-yl)-(1H-indol-7-yl)methanone
CID 106671264
[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 134713238
1H-indol-7-yl-[(3S)-3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]methanone
CID 97235875
1H-indol-7-yl-(2-methylthiomorpholin-4-yl)methanone
CID 113244798
(2-ethylthiomorpholin-4-yl)-(1H-indol-7-yl)methanone
CID 115661617
[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-(1H-indol-7-yl)methanone
CID 95866622
(4-amino-3-methylpiperidin-1-yl)-(1H-indol-7-yl)methanone
CID 79879645
[4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperidin-1-yl]-(1H-indol-7-yl)methanone
CID 155916152

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
The IUPAC name of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone (CID 137343850) is [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone.
What is the SMILES notation for [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
The canonical SMILES for [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone is C/C=C/CN1CCCN(C(=O)c2cccc3cc[nH]c23)CC1.
What is the InChIKey of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
The InChIKey is ZDVRANLEJBZHER-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-3-10-20-11-5-12-21(14-13-20)18(22)16-7-4-6-15-8-9-19-17(15)16/h2-4,6-9,19H,5,10-14H2,1H3/b3-2+.
What are the key properties of [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone?
[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone has a molecular weight of 297.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(1H-indol-7-yl)methanone is sourced from PubChem (CID 137343850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).