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

C24H23FN2O3 — CID 123724997

IUPACbutyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCOC(=O)C1C=NCCc2c1n(C(=O)c1ccc(F)cc1)c1ccccc21
InChIInChI=1S/C24H23FN2O3/c1-2-3-14-30-24(29)20-15-26-13-12-19-18-6-4-5-7-21(18)27(22(19)20)23(28)16-8-10-17(25)11-9-16/h4-11,15,20H,2-3,12-14H2,1H3
InChIKeyVNNNOUKZRMLGEN-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.52
Rot. Bonds5

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

butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 123724997) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namebutyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID123724997
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Namebutyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCOC(=O)C1C=NCCc2c1n(C(=O)c1ccc(F)cc1)c1ccccc21
InChIInChI=1S/C24H23FN2O3/c1-2-3-14-30-24(29)20-15-26-13-12-19-18-6-4-5-7-21(18)27(22(19)20)23(28)16-8-10-17(25)11-9-16/h4-11,15,20H,2-3,12-14H2,1H3
InChIKeyVNNNOUKZRMLGEN-UHFFFAOYSA-N
XLogP4.52
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclobutyl-6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
CID 123629907
ethyl 6-(4-methyl-3-nitrobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 123940802
propyl 8-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91608964
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
carbazol-9-yl-(4-fluorophenyl)methanone
CID 8852543
ethyl 7-fluoro-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90997189
1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide
CID 91690683
butyl N-[1-(4-fluorobenzoyl)piperidin-4-yl]carbamate
CID 108563672
butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 138473238
butyl (3R,4R)-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 70915957
3-(4-fluorophenoxy)propyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55309408
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635

Frequently Asked Questions

What is the IUPAC name of butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 123724997) is butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCCCOC(=O)C1C=NCCc2c1n(C(=O)c1ccc(F)cc1)c1ccccc21.
What is the InChIKey of butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is VNNNOUKZRMLGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-2-3-14-30-24(29)20-15-26-13-12-19-18-6-4-5-7-21(18)27(22(19)20)23(28)16-8-10-17(25)11-9-16/h4-11,15,20H,2-3,12-14H2,1H3.
What are the key properties of butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(4-fluorobenzoyl)-2,5-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 123724997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).