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

C23H28F2N4 — CID 57039212

IUPAC5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene
SMILESC/N=N/CCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C23H28F2N4/c1-26-27-12-3-2-4-13-28-14-11-23-21(16-28)20-15-18(25)7-10-22(20)29(23)19-8-5-17(24)6-9-19/h5-10,15,21,23H,2-4,11-14,16H2,1H3/b27-26+/t21-,23+/m0/s1
InChIKeyULJOKMFARLJWJN-DZPSMEBYSA-N
MW398.50 g/mol
LogP5.53
Rot. Bonds7

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

5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene (PubChem CID 57039212) has the molecular formula C23H28F2N4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene.

Molecular Properties

Compound Name5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene
PubChem CID57039212
Molecular FormulaC23H28F2N4
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene
SMILESC/N=N/CCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C23H28F2N4/c1-26-27-12-3-2-4-13-28-14-11-23-21(16-28)20-15-18(25)7-10-22(20)29(23)19-8-5-17(24)6-9-19/h5-10,15,21,23H,2-4,11-14,16H2,1H3/b27-26+/t21-,23+/m0/s1
InChIKeyULJOKMFARLJWJN-DZPSMEBYSA-N
XLogP5.53
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene?
The IUPAC name of 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene (CID 57039212) is 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene.
What is the SMILES notation for 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene?
The canonical SMILES for 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene is C/N=N/CCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene?
The InChIKey is ULJOKMFARLJWJN-DZPSMEBYSA-N. The full InChI is InChI=1S/C23H28F2N4/c1-26-27-12-3-2-4-13-28-14-11-23-21(16-28)20-15-18(25)7-10-22(20)29(23)19-8-5-17(24)6-9-19/h5-10,15,21,23H,2-4,11-14,16H2,1H3/b27-26+/t21-,23+/m0/s1.
What are the key properties of 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene?
5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene has a molecular weight of 398.50 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl-methyldiazene is sourced from PubChem (CID 57039212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).