ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

C24H24F2N2O3 — CID 137348838

IUPACethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H24F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-11,16,27H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyCTKZFOFWQDITSZ-INIZCTEOSA-N
MW426.46 g/mol
LogP4.53
Rot. Bonds3

About ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 137348838) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
PubChem CID137348838
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Nameethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C24H24F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-11,16,27H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyCTKZFOFWQDITSZ-INIZCTEOSA-N
XLogP4.53
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
CID 163868783
ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641031
ethyl 3-(1,3-benzodioxole-5-carbonyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640451
(3,4-difluorophenyl)-[4-(3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013289
ethyl 3-(3,4-difluorobenzoyl)spiro[2,6-dihydroazepino[4,5-b]indole-1,1'-cyclobutane]-5-carboxylate
CID 25217514
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 121447735
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 90896810
(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
CID 110397417
3-O-(4-nitrophenyl) 5-O-propan-2-yl 1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-3,5-dicarboxylate
CID 69077898
1-O-ethyl 3-O-methyl 2-(4-fluorobenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylate
CID 66641155

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate (CID 137348838) is ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is CTKZFOFWQDITSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-11,16,27H,4,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate?
ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 426.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 137348838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).