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

C23H21FN2O3 — CID 10000577

IUPACethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H21FN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3
InChIKeyMVYSSTPZWAVKFN-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.47
Rot. Bonds3

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

ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 10000577) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID10000577
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Nameethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H21FN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3
InChIKeyMVYSSTPZWAVKFN-UHFFFAOYSA-N
XLogP4.47
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-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

Turofexorate Isopropyl
CID 10026128
CK-666
CID 589075
Caulerpin
CID 5326018
Ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 10025364
ethyl 3-[(3,4-difluorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10070121
ethyl 3-[(4-chlorophenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10386768
ethyl 3-[(4-chlorophenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 10477364
ethyl 3-[(4-methoxyphenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11292616
Ethyl 1,1-dimethyl-3-(4-fluorobenzoyl)-1,2,3,6-tetrahydro-azepino[4,5-b]indole-5-carboxylate
CID 11750111
ethyl 3-[(4-methoxyphenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11750447
Ethyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25121533
Isopropyl 3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223264

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 10000577) is ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is MVYSSTPZWAVKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-3-29-23(28)18-13-26(22(27)15-8-10-16(24)11-9-15)12-14(2)20-17-6-4-5-7-19(17)25-21(18)20/h4-11,13-14,25H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 10000577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).