N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride

C26H34ClF2N3O — CID 45264586

IUPACN-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C26H33F2N3O.ClH/c1-19(32)29-14-5-3-2-4-6-15-30-16-13-26-24(18-30)23-17-21(28)9-12-25(23)31(26)22-10-7-20(27)8-11-22;/h7-12,17,24,26H,2-6,13-16,18H2,1H3,(H,29,32);1H/t24?,26-;/m1./s1
InChIKeySDKDWNPQJDFRBF-PICYYWTMSA-N
MW478.03 g/mol
LogP5.78
Rot. Bonds9

About N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride

N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride (PubChem CID 45264586) has the molecular formula C26H34ClF2N3O and a molecular weight of 478.03 g/mol. Its IUPAC name is N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride
PubChem CID45264586
Molecular FormulaC26H34ClF2N3O
Molecular Weight478.03 g/mol
Exact Mass477.24
IUPAC NameN-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C26H33F2N3O.ClH/c1-19(32)29-14-5-3-2-4-6-15-30-16-13-26-24(18-30)23-17-21(28)9-12-25(23)31(26)22-10-7-20(27)8-11-22;/h7-12,17,24,26H,2-6,13-16,18H2,1H3,(H,29,32);1H/t24?,26-;/m1./s1
InChIKeySDKDWNPQJDFRBF-PICYYWTMSA-N
XLogP5.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 55.78
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-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride?
The IUPAC name of N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride (CID 45264586) is N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride.
What is the SMILES notation for N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride?
The canonical SMILES for N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride is CC(=O)NCCCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl.
What is the InChIKey of N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride?
The InChIKey is SDKDWNPQJDFRBF-PICYYWTMSA-N. The full InChI is InChI=1S/C26H33F2N3O.ClH/c1-19(32)29-14-5-3-2-4-6-15-30-16-13-26-24(18-30)23-17-21(28)9-12-25(23)31(26)22-10-7-20(27)8-11-22;/h7-12,17,24,26H,2-6,13-16,18H2,1H3,(H,29,32);1H/t24?,26-;/m1./s1.
What are the key properties of N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride?
N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride has a molecular weight of 478.03 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride is sourced from PubChem (CID 45264586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).