N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride

C25H32ClF2N3O — CID 45260616

IUPACN-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C25H31F2N3O.ClH/c1-18(31)28-13-4-2-3-5-14-29-15-12-25-23(17-29)22-16-20(27)8-11-24(22)30(25)21-9-6-19(26)7-10-21;/h6-11,16,23,25H,2-5,12-15,17H2,1H3,(H,28,31);1H/t23?,25-;/m1./s1
InChIKeyKINWJGZWYGURLO-FDFNWHSHSA-N
MW464.00 g/mol
LogP5.39
Rot. Bonds8

About N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride

N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride (PubChem CID 45260616) has the molecular formula C25H32ClF2N3O and a molecular weight of 464.00 g/mol. Its IUPAC name is N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride
PubChem CID45260616
Molecular FormulaC25H32ClF2N3O
Molecular Weight464.00 g/mol
Exact Mass463.22
IUPAC NameN-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride
SMILESCC(=O)NCCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
InChIInChI=1S/C25H31F2N3O.ClH/c1-18(31)28-13-4-2-3-5-14-29-15-12-25-23(17-29)22-16-20(27)8-11-24(22)30(25)21-9-6-19(26)7-10-21;/h6-11,16,23,25H,2-5,12-15,17H2,1H3,(H,28,31);1H/t23?,25-;/m1./s1
InChIKeyKINWJGZWYGURLO-FDFNWHSHSA-N
XLogP5.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride?
The IUPAC name of N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride (CID 45260616) is N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride.
What is the SMILES notation for N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride?
The canonical SMILES for N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride is CC(=O)NCCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl.
What is the InChIKey of N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride?
The InChIKey is KINWJGZWYGURLO-FDFNWHSHSA-N. The full InChI is InChI=1S/C25H31F2N3O.ClH/c1-18(31)28-13-4-2-3-5-14-29-15-12-25-23(17-29)22-16-20(27)8-11-24(22)30(25)21-9-6-19(26)7-10-21;/h6-11,16,23,25H,2-5,12-15,17H2,1H3,(H,28,31);1H/t23?,25-;/m1./s1.
What are the key properties of N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride?
N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride has a molecular weight of 464.00 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride is sourced from PubChem (CID 45260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).