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

C24H30ClF2N3O — CID 45260629

IUPACN-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C24H29F2N3O.ClH/c1-17(30)27-12-3-2-4-13-28-14-11-24-22(16-28)21-15-19(26)7-10-23(21)29(24)20-8-5-18(25)6-9-20;/h5-10,15,22,24H,2-4,11-14,16H2,1H3,(H,27,30);1H/t22?,24-;/m1./s1
InChIKeyWEMAAOZFWIBKCH-UQZMLHJPSA-N
MW449.97 g/mol
LogP5.00
Rot. Bonds7

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

N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride (PubChem CID 45260629) has the molecular formula C24H30ClF2N3O and a molecular weight of 449.97 g/mol. Its IUPAC name is N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride
PubChem CID45260629
Molecular FormulaC24H30ClF2N3O
Molecular Weight449.97 g/mol
Exact Mass449.20
IUPAC NameN-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C24H29F2N3O.ClH/c1-17(30)27-12-3-2-4-13-28-14-11-24-22(16-28)21-15-19(26)7-10-23(21)29(24)20-8-5-18(25)6-9-20;/h5-10,15,22,24H,2-4,11-14,16H2,1H3,(H,27,30);1H/t22?,24-;/m1./s1
InChIKeyWEMAAOZFWIBKCH-UQZMLHJPSA-N
XLogP5.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.00
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-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride?
The IUPAC name of N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride (CID 45260629) is N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride.
What is the SMILES notation for N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride?
The canonical SMILES for N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride is CC(=O)NCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl.
What is the InChIKey of N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride?
The InChIKey is WEMAAOZFWIBKCH-UQZMLHJPSA-N. The full InChI is InChI=1S/C24H29F2N3O.ClH/c1-17(30)27-12-3-2-4-13-28-14-11-24-22(16-28)21-15-19(26)7-10-23(21)29(24)20-8-5-18(25)6-9-20;/h5-10,15,22,24H,2-4,11-14,16H2,1H3,(H,27,30);1H/t22?,24-;/m1./s1.
What are the key properties of N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride?
N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride has a molecular weight of 449.97 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride is sourced from PubChem (CID 45260629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).