ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride

C24H30ClF2N3O2 — CID 45264528

IUPACethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride
SMILESCCOC(=O)NCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C24H29F2N3O2.ClH/c1-2-31-24(30)27-12-3-4-13-28-14-11-23-21(16-28)20-15-18(26)7-10-22(20)29(23)19-8-5-17(25)6-9-19;/h5-10,15,21,23H,2-4,11-14,16H2,1H3,(H,27,30);1H/t21?,23-;/m1./s1
InChIKeyVIDWERLJWUFKAI-PZFASQSNSA-N
MW465.97 g/mol
LogP5.22
Rot. Bonds7

About ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride

ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride (PubChem CID 45264528) has the molecular formula C24H30ClF2N3O2 and a molecular weight of 465.97 g/mol. Its IUPAC name is ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride
PubChem CID45264528
Molecular FormulaC24H30ClF2N3O2
Molecular Weight465.97 g/mol
Exact Mass465.20
IUPAC Nameethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride
SMILESCCOC(=O)NCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C24H29F2N3O2.ClH/c1-2-31-24(30)27-12-3-4-13-28-14-11-23-21(16-28)20-15-18(26)7-10-22(20)29(23)19-8-5-17(25)6-9-19;/h5-10,15,21,23H,2-4,11-14,16H2,1H3,(H,27,30);1H/t21?,23-;/m1./s1
InChIKeyVIDWERLJWUFKAI-PZFASQSNSA-N
XLogP5.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride?
The IUPAC name of ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride (CID 45264528) is ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride is CCOC(=O)NCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl.
What is the InChIKey of ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride?
The InChIKey is VIDWERLJWUFKAI-PZFASQSNSA-N. The full InChI is InChI=1S/C24H29F2N3O2.ClH/c1-2-31-24(30)27-12-3-4-13-28-14-11-23-21(16-28)20-15-18(26)7-10-22(20)29(23)19-8-5-17(25)6-9-19;/h5-10,15,21,23H,2-4,11-14,16H2,1H3,(H,27,30);1H/t21?,23-;/m1./s1.
What are the key properties of ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride?
ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride has a molecular weight of 465.97 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]carbamate;hydrochloride is sourced from PubChem (CID 45264528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).