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

C21H26ClF2N3 — CID 45260605

IUPAC4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;hydrochloride
SMILESCl.NCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C21H25F2N3.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,1-2,9-12,14,24H2;1H/t19?,21-;/m1./s1
InChIKeyZOWDNIRXKYMRQW-NDRRPSNQSA-N
MW393.91 g/mol
LogP4.44
Rot. Bonds5

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

4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;hydrochloride (PubChem CID 45260605) has the molecular formula C21H26ClF2N3 and a molecular weight of 393.91 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]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;hydrochloride
PubChem CID45260605
Molecular FormulaC21H26ClF2N3
Molecular Weight393.91 g/mol
Exact Mass393.18
IUPAC Name4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;hydrochloride
SMILESCl.NCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C21H25F2N3.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,1-2,9-12,14,24H2;1H/t19?,21-;/m1./s1
InChIKeyZOWDNIRXKYMRQW-NDRRPSNQSA-N
XLogP4.44
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.44
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 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;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]butan-1-amine;hydrochloride (CID 45260605) is 4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;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]butan-1-amine;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]butan-1-amine;hydrochloride is Cl.NCCCCN1CC[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]butan-1-amine;hydrochloride?
The InChIKey is ZOWDNIRXKYMRQW-NDRRPSNQSA-N. The full InChI is InChI=1S/C21H25F2N3.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,1-2,9-12,14,24H2;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]butan-1-amine;hydrochloride?
4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butan-1-amine;hydrochloride has a molecular weight of 393.91 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 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]butan-1-amine;hydrochloride is sourced from PubChem (CID 45260605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).