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

C21H22ClF2N3 — CID 45260633

IUPAC4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride
SMILESCl.N#CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3.ClH/c22-15-3-6-17(7-4-15)26-20-8-5-16(23)13-18(20)19-14-25(11-2-1-10-24)12-9-21(19)26;/h3-8,13,19,21H,1-2,9,11-12,14H2;1H/t19?,21-;/m1./s1
InChIKeyNGROCXIPRPRUCQ-NDRRPSNQSA-N
MW389.88 g/mol
LogP5.00
Rot. Bonds4

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

4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride (PubChem CID 45260633) has the molecular formula C21H22ClF2N3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride.

Molecular Properties

Compound Name4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride
PubChem CID45260633
Molecular FormulaC21H22ClF2N3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride
SMILESCl.N#CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3.ClH/c22-15-3-6-17(7-4-15)26-20-8-5-16(23)13-18(20)19-14-25(11-2-1-10-24)12-9-21(19)26;/h3-8,13,19,21H,1-2,9,11-12,14H2;1H/t19?,21-;/m1./s1
InChIKeyNGROCXIPRPRUCQ-NDRRPSNQSA-N
XLogP5.00
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;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 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride?
The IUPAC name of 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride (CID 45260633) is 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride.
What is the SMILES notation for 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride?
The canonical SMILES for 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride is Cl.N#CCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride?
The InChIKey is NGROCXIPRPRUCQ-NDRRPSNQSA-N. The full InChI is InChI=1S/C21H21F2N3.ClH/c22-15-3-6-17(7-4-15)26-20-8-5-16(23)13-18(20)19-14-25(11-2-1-10-24)12-9-21(19)26;/h3-8,13,19,21H,1-2,9,11-12,14H2;1H/t19?,21-;/m1./s1.
What are the key properties of 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride?
4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile;hydrochloride is sourced from PubChem (CID 45260633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).