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

C22H26ClF2N3O — CID 45264498

IUPACN-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride
SMILESCC(=O)NCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C22H25F2N3O.ClH/c1-15(28)25-10-2-11-26-12-9-22-20(14-26)19-13-17(24)5-8-21(19)27(22)18-6-3-16(23)4-7-18;/h3-8,13,20,22H,2,9-12,14H2,1H3,(H,25,28);1H/t20?,22-;/m1./s1
InChIKeyLOMBUROIUVORRF-ATZSUDHOSA-N
MW421.92 g/mol
LogP4.22
Rot. Bonds5

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

N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride (PubChem CID 45264498) has the molecular formula C22H26ClF2N3O and a molecular weight of 421.92 g/mol. Its IUPAC name is N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride
PubChem CID45264498
Molecular FormulaC22H26ClF2N3O
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC NameN-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride
SMILESCC(=O)NCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C22H25F2N3O.ClH/c1-15(28)25-10-2-11-26-12-9-22-20(14-26)19-13-17(24)5-8-21(19)27(22)18-6-3-16(23)4-7-18;/h3-8,13,20,22H,2,9-12,14H2,1H3,(H,25,28);1H/t20?,22-;/m1./s1
InChIKeyLOMBUROIUVORRF-ATZSUDHOSA-N
XLogP4.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride?
The IUPAC name of N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride (CID 45264498) is N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride?
The canonical SMILES for N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride is CC(=O)NCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl.
What is the InChIKey of N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride?
The InChIKey is LOMBUROIUVORRF-ATZSUDHOSA-N. The full InChI is InChI=1S/C22H25F2N3O.ClH/c1-15(28)25-10-2-11-26-12-9-22-20(14-26)19-13-17(24)5-8-21(19)27(22)18-6-3-16(23)4-7-18;/h3-8,13,20,22H,2,9-12,14H2,1H3,(H,25,28);1H/t20?,22-;/m1./s1.
What are the key properties of N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride?
N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride has a molecular weight of 421.92 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride is sourced from PubChem (CID 45264498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).