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

C23H20F2N2O3 — CID 10070121

IUPACethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H20F2N2O3/c1-3-30-23(29)16-12-27(22(28)14-8-9-17(24)18(25)10-14)11-13(2)20-15-6-4-5-7-19(15)26-21(16)20/h4-10,12-13,26H,3,11H2,1-2H3
InChIKeyAAGAYUABSBAYSC-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.61
Rot. Bonds3

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

ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 10070121) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID10070121
Molecular FormulaC23H20F2N2O3
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Nameethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H20F2N2O3/c1-3-30-23(29)16-12-27(22(28)14-8-9-17(24)18(25)10-14)11-13(2)20-15-6-4-5-7-19(15)26-21(16)20/h4-10,12-13,26H,3,11H2,1-2H3
InChIKeyAAGAYUABSBAYSC-UHFFFAOYSA-N
XLogP4.61
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 10070121) is ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)c2c1[nH]c1ccccc21.
What is the InChIKey of ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is AAGAYUABSBAYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c1-3-30-23(29)16-12-27(22(28)14-8-9-17(24)18(25)10-14)11-13(2)20-15-6-4-5-7-19(15)26-21(16)20/h4-10,12-13,26H,3,11H2,1-2H3.
What are the key properties of ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 410.42 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorobenzoyl)-1-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 10070121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).