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

C22H21FN2O3 — CID 70972430

IUPACethyl 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)CCC2c3ccccc3NC12
InChIInChI=1S/C22H21FN2O3/c1-2-28-22(27)18-13-25(21(26)14-7-9-15(23)10-8-14)12-11-17-16-5-3-4-6-19(16)24-20(17)18/h3-10,13,17,20,24H,2,11-12H2,1H3
InChIKeyBCAHLHLRDXPCPL-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.70
Rot. Bonds3

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

ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 70972430) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID70972430
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Nameethyl 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)CCC2c3ccccc3NC12
InChIInChI=1S/C22H21FN2O3/c1-2-28-22(27)18-13-25(21(26)14-7-9-15(23)10-8-14)12-11-17-16-5-3-4-6-19(16)24-20(17)18/h3-10,13,17,20,24H,2,11-12H2,1H3
InChIKeyBCAHLHLRDXPCPL-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 70972430) is ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 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)CCC2c3ccccc3NC12.
What is the InChIKey of ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is BCAHLHLRDXPCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-2-28-22(27)18-13-25(21(26)14-7-9-15(23)10-8-14)12-11-17-16-5-3-4-6-19(16)24-20(17)18/h3-10,13,17,20,24H,2,11-12H2,1H3.
What are the key properties of ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 70972430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).