ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C32H31F2N3O3 — CID 66640220

IUPACethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(NCCc3ccccc3)ccc21
InChIInChI=1S/C32H31F2N3O3/c1-4-40-31(39)24-18-37(30(38)21-10-13-25(33)26(34)16-21)19-32(2,3)28-23-12-11-22(17-27(23)36-29(24)28)35-15-14-20-8-6-5-7-9-20/h5-13,16-18,35-36H,4,14-15,19H2,1-3H3
InChIKeyVNGDHNJAJJRUHC-UHFFFAOYSA-N
MW543.61 g/mol
LogP6.44
Rot. Bonds7

About ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 66640220) has the molecular formula C32H31F2N3O3 and a molecular weight of 543.61 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID66640220
Molecular FormulaC32H31F2N3O3
Molecular Weight543.61 g/mol
Exact Mass543.23
IUPAC Nameethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(NCCc3ccccc3)ccc21
InChIInChI=1S/C32H31F2N3O3/c1-4-40-31(39)24-18-37(30(38)21-10-13-25(33)26(34)16-21)19-32(2,3)28-23-12-11-22(17-27(23)36-29(24)28)35-15-14-20-8-6-5-7-9-20/h5-13,16-18,35-36H,4,14-15,19H2,1-3H3
InChIKeyVNGDHNJAJJRUHC-UHFFFAOYSA-N
XLogP6.44
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

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 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
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-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
CID 163868783
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 154512119
ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate
CID 66769109
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(pyridin-3-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10415310
ethyl 8-(cyclopentylcarbamoyloxy)-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10369825

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 66640220) is ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1cc(NCCc3ccccc3)ccc21.
What is the InChIKey of ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is VNGDHNJAJJRUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O3/c1-4-40-31(39)24-18-37(30(38)21-10-13-25(33)26(34)16-21)19-32(2,3)28-23-12-11-22(17-27(23)36-29(24)28)35-15-14-20-8-6-5-7-9-20/h5-13,16-18,35-36H,4,14-15,19H2,1-3H3.
What are the key properties of ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 543.61 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).