butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C24H23FN2O3 — CID 25223266

IUPACbutyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H23FN2O3/c1-2-3-14-30-24(29)20-15-27(23(28)16-8-10-17(25)11-9-16)13-12-19-18-6-4-5-7-21(18)26-22(19)20/h4-11,15,26H,2-3,12-14H2,1H3
InChIKeyQJXQJSUNTAEXCE-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.69
Rot. Bonds5

About butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 25223266) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID25223266
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Namebutyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H23FN2O3/c1-2-3-14-30-24(29)20-15-27(23(28)16-8-10-17(25)11-9-16)13-12-19-18-6-4-5-7-21(18)26-22(19)20/h4-11,15,26H,2-3,12-14H2,1H3
InChIKeyQJXQJSUNTAEXCE-UHFFFAOYSA-N
XLogP4.69
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 25223266) is butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is QJXQJSUNTAEXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-2-3-14-30-24(29)20-15-27(23(28)16-8-10-17(25)11-9-16)13-12-19-18-6-4-5-7-21(18)26-22(19)20/h4-11,15,26H,2-3,12-14H2,1H3.
What are the key properties of butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 25223266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).