ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C30H28FN3O4S — CID 91449324

IUPACethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccc(N(C(C)=O)c3cccs3)cc21
InChIInChI=1S/C30H28FN3O4S/c1-5-38-29(37)23-16-33(28(36)19-8-10-20(31)11-9-19)17-30(3,4)26-22-15-21(12-13-24(22)32-27(23)26)34(18(2)35)25-7-6-14-39-25/h6-16,32H,5,17H2,1-4H3
InChIKeyDXFITCPTGXHLJN-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.39
Rot. Bonds5

About ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 91449324) has the molecular formula C30H28FN3O4S and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID91449324
Molecular FormulaC30H28FN3O4S
Molecular Weight545.64 g/mol
Exact Mass545.18
IUPAC Nameethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccc(N(C(C)=O)c3cccs3)cc21
InChIInChI=1S/C30H28FN3O4S/c1-5-38-29(37)23-16-33(28(36)19-8-10-20(31)11-9-19)17-30(3,4)26-22-15-21(12-13-24(22)32-27(23)26)34(18(2)35)25-7-6-14-39-25/h6-16,32H,5,17H2,1-4H3
InChIKeyDXFITCPTGXHLJN-UHFFFAOYSA-N
XLogP6.39
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
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-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11443797
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640550
ethyl 8-(cyclopentylcarbamoyloxy)-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10369825
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-(4-fluorobenzoyl)-1,1-dimethyl-8-(pyridin-3-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10415310
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
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
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 3-(3,4-difluorobenzoyl)spiro[2,6-dihydroazepino[4,5-b]indole-1,1'-cyclobutane]-5-carboxylate
CID 25217514

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 91449324) is ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccc(N(C(C)=O)c3cccs3)cc21.
What is the InChIKey of ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is DXFITCPTGXHLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O4S/c1-5-38-29(37)23-16-33(28(36)19-8-10-20(31)11-9-19)17-30(3,4)26-22-15-21(12-13-24(22)32-27(23)26)34(18(2)35)25-7-6-14-39-25/h6-16,32H,5,17H2,1-4H3.
What are the key properties of ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 91449324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).