ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

C29H27FN2O3 — CID 70876315

IUPACethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(Cc2ccccc2)C2c3ccccc3NC12
InChIInChI=1S/C29H27FN2O3/c1-2-35-29(34)24-18-32(28(33)20-12-14-22(30)15-13-20)17-21(16-19-8-4-3-5-9-19)26-23-10-6-7-11-25(23)31-27(24)26/h3-15,18,21,26-27,31H,2,16-17H2,1H3
InChIKeyIAKNZEXFRAQULT-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.17
Rot. Bonds5

About ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 70876315) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID70876315
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Nameethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(Cc2ccccc2)C2c3ccccc3NC12
InChIInChI=1S/C29H27FN2O3/c1-2-35-29(34)24-18-32(28(33)20-12-14-22(30)15-13-20)17-21(16-19-8-4-3-5-9-19)26-23-10-6-7-11-25(23)31-27(24)26/h3-15,18,21,26-27,31H,2,16-17H2,1H3
InChIKeyIAKNZEXFRAQULT-UHFFFAOYSA-N
XLogP5.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 70876315) is ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(Cc2ccccc2)C2c3ccccc3NC12.
What is the InChIKey of ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is IAKNZEXFRAQULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-2-35-29(34)24-18-32(28(33)20-12-14-22(30)15-13-20)17-21(16-19-8-4-3-5-9-19)26-23-10-6-7-11-25(23)31-27(24)26/h3-15,18,21,26-27,31H,2,16-17H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 70876315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).