propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

C23H22F2N2O3 — CID 70876148

IUPACpropyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCC2c3ccc(F)cc3NC12
InChIInChI=1S/C23H22F2N2O3/c1-2-11-30-23(29)19-13-27(22(28)14-3-5-15(24)6-4-14)10-9-18-17-8-7-16(25)12-20(17)26-21(18)19/h3-8,12-13,18,21,26H,2,9-11H2,1H3
InChIKeyQGWMZQXHGICILS-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.23
Rot. Bonds4

About propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 70876148) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID70876148
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namepropyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCC2c3ccc(F)cc3NC12
InChIInChI=1S/C23H22F2N2O3/c1-2-11-30-23(29)19-13-27(22(28)14-3-5-15(24)6-4-14)10-9-18-17-8-7-16(25)12-20(17)26-21(18)19/h3-8,12-13,18,21,26H,2,9-11H2,1H3
InChIKeyQGWMZQXHGICILS-UHFFFAOYSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 8-fluoro-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 propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 70876148) is propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is CCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CCC2c3ccc(F)cc3NC12.
What is the InChIKey of propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is QGWMZQXHGICILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-2-11-30-23(29)19-13-27(22(28)14-3-5-15(24)6-4-14)10-9-18-17-8-7-16(25)12-20(17)26-21(18)19/h3-8,12-13,18,21,26H,2,9-11H2,1H3.
What are the key properties of propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 8-fluoro-3-(4-fluorobenzoyl)-2,5a,6,10b-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 70876148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).