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

C21H21F2N3 — CID 12855255

IUPAC4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile
SMILESN#CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3/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/t19-,21+/m0/s1
InChIKeyCQNULHFWVJVQOD-PZJWPPBQSA-N
MW353.42 g/mol
LogP4.58
Rot. Bonds4

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

4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile (PubChem CID 12855255) has the molecular formula C21H21F2N3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile
PubChem CID12855255
Molecular FormulaC21H21F2N3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile
SMILESN#CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3/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/t19-,21+/m0/s1
InChIKeyCQNULHFWVJVQOD-PZJWPPBQSA-N
XLogP4.58
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
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,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile?
The IUPAC name of 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile (CID 12855255) is 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile.
What is the SMILES notation for 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile?
The canonical SMILES for 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile is N#CCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile?
The InChIKey is CQNULHFWVJVQOD-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H21F2N3/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/t19-,21+/m0/s1.
What are the key properties of 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile?
4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile has a molecular weight of 353.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butanenitrile is sourced from PubChem (CID 12855255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).