ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C29H33FN4O4 — CID 11443797

IUPACethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(N(C)C(=O)NC(C)C)ccc21
InChIInChI=1S/C29H33FN4O4/c1-7-38-27(36)22-15-34(26(35)18-8-10-19(30)11-9-18)16-29(4,5)24-21-13-12-20(14-23(21)32-25(22)24)33(6)28(37)31-17(2)3/h8-15,17,32H,7,16H2,1-6H3,(H,31,37)
InChIKeyVJTGKTDWQLEVSG-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.20
Rot. Bonds5

About ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 11443797) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID11443797
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC Nameethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(N(C)C(=O)NC(C)C)ccc21
InChIInChI=1S/C29H33FN4O4/c1-7-38-27(36)22-15-34(26(35)18-8-10-19(30)11-9-18)16-29(4,5)24-21-13-12-20(14-23(21)32-25(22)24)33(6)28(37)31-17(2)3/h8-15,17,32H,7,16H2,1-6H3,(H,31,37)
InChIKeyVJTGKTDWQLEVSG-UHFFFAOYSA-N
XLogP5.20
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
ethyl 8-(cyclopentylcarbamoyloxy)-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10369825
ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 91449324
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(pyridin-3-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10415310
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-8-[methyl(pyridin-4-yl)carbamoyl]oxy-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-pyridin-2-ylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 87680144
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 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
carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 158163571
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 11443797) is ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(N(C)C(=O)NC(C)C)ccc21.
What is the InChIKey of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is VJTGKTDWQLEVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-7-38-27(36)22-15-34(26(35)18-8-10-19(30)11-9-18)16-29(4,5)24-21-13-12-20(14-23(21)32-25(22)24)33(6)28(37)31-17(2)3/h8-15,17,32H,7,16H2,1-6H3,(H,31,37).
What are the key properties of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 11443797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).